smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-] ZINC000000641081 558828584 /nfs/dbraw/zinc/82/85/84/558828584.db2.gz YDPDCMONDIYQTQ-UHFFFAOYSA-N -1 0 404.036 5.122 50 30 HKEARM Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1I ZINC000000672075 557050032 /nfs/dbraw/zinc/05/00/32/557050032.db2.gz DPPNONANRLGISL-CNHKJKLMSA-N -1 0 406.050 5.363 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2C)c1[O-] ZINC000000725641 557073054 /nfs/dbraw/zinc/07/30/54/557073054.db2.gz HKWOHGTWFGFIHC-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM O=C1c2ccccc2S/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000000755223 557076521 /nfs/dbraw/zinc/07/65/21/557076521.db2.gz KGCDNURBZSYZIO-MLPAPPSSSA-N -1 0 412.102 5.247 50 30 HKEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccs3)sc2c1 ZINC000000796056 568481408 /nfs/dbraw/zinc/48/14/08/568481408.db2.gz RDWFZGQVEBTKGS-KRWDZBQOSA-N -1 0 422.487 5.042 50 30 HKEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccs3)sc2c1 ZINC000000796057 568481380 /nfs/dbraw/zinc/48/13/80/568481380.db2.gz RDWFZGQVEBTKGS-QGZVFWFLSA-N -1 0 422.487 5.042 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1[O-] ZINC000000802260 557085321 /nfs/dbraw/zinc/08/53/21/557085321.db2.gz RPPKISBBBQKOQL-FOKLQQMPSA-N -1 0 423.812 5.521 50 30 HKEARM Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000000808985 568487457 /nfs/dbraw/zinc/48/74/57/568487457.db2.gz KOCKNURNEPJYQF-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)cc1 ZINC000000859624 568713424 /nfs/dbraw/zinc/71/34/24/568713424.db2.gz ZPFKMHMMFGIFAT-BHGWPJFGSA-N -1 0 413.260 6.266 50 30 HKEARM Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000000864785 568722329 /nfs/dbraw/zinc/72/23/29/568722329.db2.gz MHEXTEFLVANKRO-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1[O-] ZINC000000864791 557105201 /nfs/dbraw/zinc/10/52/01/557105201.db2.gz VGTYGBAEOCBFEM-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000864861 557105119 /nfs/dbraw/zinc/10/51/19/557105119.db2.gz WVZHWZVTTWQDOC-BHGWPJFGSA-N -1 0 413.260 6.266 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1[O-] ZINC000000868333 557106531 /nfs/dbraw/zinc/10/65/31/557106531.db2.gz LKZZXIHLXPYZSR-WYMPLXKRSA-N -1 0 417.421 5.485 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1[O-] ZINC000000880612 557109429 /nfs/dbraw/zinc/10/94/29/557109429.db2.gz BYCRXZDLYQCUQV-YDZHTSKRSA-N -1 0 403.394 5.258 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(C)c4)nc3c2)c1[O-] ZINC000000880624 557109454 /nfs/dbraw/zinc/10/94/54/557109454.db2.gz LKLXTGWELBTSDK-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1[O-] ZINC000000880630 557109483 /nfs/dbraw/zinc/10/94/83/557109483.db2.gz UUXWYRUJVKNVCV-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)[O-])n2)cc1 ZINC000000892374 568741496 /nfs/dbraw/zinc/74/14/96/568741496.db2.gz MNJYACUFABJXCT-UHFFFAOYSA-N -1 0 410.882 5.126 50 30 HKEARM O=C(Oc1ccco1)c1ccc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1 ZINC000000973840 557128150 /nfs/dbraw/zinc/12/81/50/557128150.db2.gz ZEPXGVNMJCYSJW-CVKSISIWSA-N -1 0 424.412 5.763 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4ccc(C)cc4o3)cc2)c1[O-] ZINC000000974095 557128695 /nfs/dbraw/zinc/12/86/95/557128695.db2.gz VQYLOJFCMHFVPO-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM C[C@@H](c1ccccc1C(=O)[O-])C1=C(c2c(N)ccc3ccccc32)CC(C)(C)CC1=O ZINC000000979452 568760179 /nfs/dbraw/zinc/76/01/79/568760179.db2.gz HNGRNUBGTGGOHR-INIZCTEOSA-N -1 0 413.517 6.067 50 30 HKEARM Cc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000000980004 557129897 /nfs/dbraw/zinc/12/98/97/557129897.db2.gz RYOCXRWIZSIUDQ-AXBKCQHESA-N -1 0 418.474 5.090 50 30 HKEARM Cc1ccc2cc(/N=C/c3cc(Cl)cc(I)c3[O-])ccc2n1 ZINC000001021430 526223785 /nfs/dbraw/zinc/22/37/85/526223785.db2.gz NANMHSMXYDSPMV-AWQFTUOYSA-N -1 0 422.653 5.257 50 30 HKEARM [O-]c1c(I)cc(Cl)cc1/C=N/c1ccc2ccccc2c1 ZINC000001021432 557144127 /nfs/dbraw/zinc/14/41/27/557144127.db2.gz NLMRLWJSBBJMSQ-KEBDBYFISA-N -1 0 407.638 5.554 50 30 HKEARM N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccc(Cl)cc2Cl)cc1 ZINC000001024141 568763378 /nfs/dbraw/zinc/76/33/78/568763378.db2.gz VOANLBOQGYULFI-UHFFFAOYSA-N -1 0 419.289 5.458 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2ncccc2c1 ZINC000001027642 557145653 /nfs/dbraw/zinc/14/56/53/557145653.db2.gz XLDGHWIBOVCLJB-AWQFTUOYSA-N -1 0 406.077 5.216 50 30 HKEARM Cc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1N(C)C ZINC000001027958 557145676 /nfs/dbraw/zinc/14/56/76/557145676.db2.gz PHVSGIVQLBCKQW-DJKKODMXSA-N -1 0 412.125 5.042 50 30 HKEARM Cc1cc(Br)c(O)c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1 ZINC000001029763 557146576 /nfs/dbraw/zinc/14/65/76/557146576.db2.gz GYROWOOFRZIWQZ-FOKLQQMPSA-N -1 0 423.266 5.728 50 30 HKEARM O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)c1ccccc1O ZINC000001041860 557153703 /nfs/dbraw/zinc/15/37/03/557153703.db2.gz UCXZOSZVOVDYMR-FOKLQQMPSA-N -1 0 401.249 5.408 50 30 HKEARM N#Cc1c(=O)[n-]c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1C1CCCCC1 ZINC000001043289 568764438 /nfs/dbraw/zinc/76/44/38/568764438.db2.gz BVWCKDMNROTYMZ-UHFFFAOYSA-N -1 0 424.404 5.180 50 30 HKEARM CC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[n-]2)cc1 ZINC000001043294 568764406 /nfs/dbraw/zinc/76/44/06/568764406.db2.gz OLHLKONSFGSLGT-UHFFFAOYSA-N -1 0 424.570 5.130 50 30 HKEARM O=C1Nc2ccccc2[C@H]1Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000001045522 557156057 /nfs/dbraw/zinc/15/60/57/557156057.db2.gz SHQKYUAAGDCTNR-LLXCYVELSA-N -1 0 411.288 5.728 50 30 HKEARM Cc1sc(/N=C/c2cc(Br)cc(Br)c2[O-])c(C#N)c1C ZINC000001052226 526866633 /nfs/dbraw/zinc/86/66/33/526866633.db2.gz DYBZZECENNCFTJ-NGYBGAFCSA-N -1 0 414.122 5.218 50 30 HKEARM N#Cc1c2c(sc1/N=C/c1ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o1)CCCC2 ZINC000001082966 568768009 /nfs/dbraw/zinc/76/80/09/568768009.db2.gz KZWRJUAFFQGMCA-BHGWPJFGSA-N -1 0 410.882 5.861 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000001090972 568769322 /nfs/dbraw/zinc/76/93/22/568769322.db2.gz QAYXAVLZHBOIIR-AFUMVMLFSA-N -1 0 408.288 6.302 50 30 HKEARM CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Br)c1[O-] ZINC000001090974 557177230 /nfs/dbraw/zinc/17/72/30/557177230.db2.gz CSMOEOKNYCLWFZ-UFFVCSGVSA-N -1 0 405.317 5.116 50 30 HKEARM Cc1c(Cl)cccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000001107520 557180691 /nfs/dbraw/zinc/18/06/91/557180691.db2.gz ISOXAQLFOKUISJ-CNHKJKLMSA-N -1 0 403.501 5.630 50 30 HKEARM COc1ccccc1/N=C/c1c2c(cc(Br)c1[O-])oc1c2CCCC1 ZINC000001195866 568823120 /nfs/dbraw/zinc/82/31/20/568823120.db2.gz UQJNDVXCPPAXHL-SSDVNMTOSA-N -1 0 400.272 5.539 50 30 HKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1ccccc1Cl)CCCC3 ZINC000001249282 568908582 /nfs/dbraw/zinc/90/85/82/568908582.db2.gz GPSKPAWGKRXMDI-LSHDLFTRSA-N -1 0 404.691 6.184 50 30 HKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1ccc(Cl)cc1)CCCC3 ZINC000001300496 568913148 /nfs/dbraw/zinc/91/31/48/568913148.db2.gz RCTPALLYQPNCHF-LSHDLFTRSA-N -1 0 404.691 6.184 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCCCC2)c1[O-] ZINC000001311032 560728278 /nfs/dbraw/zinc/72/82/78/560728278.db2.gz XYCOXEKDONYOQM-WYMPLXKRSA-N -1 0 423.391 5.069 50 30 HKEARM Cc1cc2c(cc1C)N[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000001312665 568913869 /nfs/dbraw/zinc/91/38/69/568913869.db2.gz BCIWCPWQIVCPJO-JOCHJYFZSA-N -1 0 407.470 5.139 50 30 HKEARM Cc1cc2c(cc1C)N[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000001312666 568913914 /nfs/dbraw/zinc/91/39/14/568913914.db2.gz BCIWCPWQIVCPJO-QFIPXVFZSA-N -1 0 407.470 5.139 50 30 HKEARM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Cl)c1[O-] ZINC000001413071 568933265 /nfs/dbraw/zinc/93/32/65/568933265.db2.gz XUIZNACXPXQZGW-DKZNWEEVSA-N -1 0 402.947 5.889 50 30 HKEARM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Cl)c1[O-] ZINC000001413073 568933275 /nfs/dbraw/zinc/93/32/75/568933275.db2.gz XUIZNACXPXQZGW-DDFZXGMKSA-N -1 0 402.947 5.889 50 30 HKEARM COc1ccc(-c2nc3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3o2)cc1 ZINC000001433897 568941483 /nfs/dbraw/zinc/94/14/83/568941483.db2.gz WMHFEPSWXOVBRW-BHGWPJFGSA-N -1 0 413.260 6.266 50 30 HKEARM Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3[O-])nc21 ZINC000001435248 568951128 /nfs/dbraw/zinc/95/11/28/568951128.db2.gz QYCULNHTVHVLOA-FOKLQQMPSA-N -1 0 423.266 5.728 50 30 HKEARM CCOC(=O)c1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2[O-])cc1 ZINC000001435279 568951265 /nfs/dbraw/zinc/95/12/65/568951265.db2.gz WSUWWSMMGDDZIC-ZVBGSRNCSA-N -1 0 410.695 5.352 50 30 HKEARM COc1cccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)c1 ZINC000001435688 568951822 /nfs/dbraw/zinc/95/18/22/568951822.db2.gz KHUZDCGTIPIIDR-BHGWPJFGSA-N -1 0 413.260 6.266 50 30 HKEARM COc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1Cl ZINC000001444195 557265448 /nfs/dbraw/zinc/26/54/48/557265448.db2.gz PWCDLJAGRYGNAU-CNHKJKLMSA-N -1 0 419.500 5.330 50 30 HKEARM CC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000001499396 569004573 /nfs/dbraw/zinc/00/45/73/569004573.db2.gz ORFWZXZYNCPOBG-ZMOGYAJESA-N -1 0 423.856 5.254 50 30 HKEARM COc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1O ZINC000001506194 557270645 /nfs/dbraw/zinc/27/06/45/557270645.db2.gz IFDAPYPRRRJFIJ-ZVBGSRNCSA-N -1 0 412.711 5.570 50 30 HKEARM N#CC(=C([O-])C(=O)Nc1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl ZINC000001613720 557276331 /nfs/dbraw/zinc/27/63/31/557276331.db2.gz XMUNTTIXTGWFIO-VIFPVBQESA-N -1 0 402.064 5.115 50 30 HKEARM CCCCCCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1[O-] ZINC000001752066 569051943 /nfs/dbraw/zinc/05/19/43/569051943.db2.gz JESXGLPBPFZVAQ-UHFFFAOYSA-N -1 0 406.357 6.631 50 30 HKEARM CCOC(=O)c1c(/N=C/c2c3c(ccc2O)oc2c3CCCC2)sc2c1CCCC2 ZINC000001793455 569053261 /nfs/dbraw/zinc/05/32/61/569053261.db2.gz KCKMPNQQAKFXLU-DHRITJCHSA-N -1 0 423.534 5.885 50 30 HKEARM CC(C)c1n[n-]c(=S)n1N=Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000001807355 569053596 /nfs/dbraw/zinc/05/35/96/569053596.db2.gz OJEXRPDXNRSGLA-LSHDLFTRSA-N -1 0 421.353 5.832 50 30 HKEARM CCCCCCCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1[O-] ZINC000001834174 569056381 /nfs/dbraw/zinc/05/63/81/569056381.db2.gz ACANJQDGNANEMR-UHFFFAOYSA-N -1 0 420.384 7.021 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000001849451 569056577 /nfs/dbraw/zinc/05/65/77/569056577.db2.gz NKYLDHDEMZHXRN-YSURURNPSA-N -1 0 403.231 6.069 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000001852954 560558602 /nfs/dbraw/zinc/55/86/02/560558602.db2.gz UTLWRMKKFFXXCR-OPEKNORGSA-N -1 0 417.258 6.459 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1 ZINC000001878354 569056914 /nfs/dbraw/zinc/05/69/14/569056914.db2.gz UDBUBOWFKAAPJP-FSJBWODESA-N -1 0 407.813 5.436 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Cl)cc1Cl ZINC000001881140 557293968 /nfs/dbraw/zinc/29/39/68/557293968.db2.gz UFINEEIZCZTZDM-NGYBGAFCSA-N -1 0 423.919 5.975 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000001881341 526325166 /nfs/dbraw/zinc/32/51/66/526325166.db2.gz OTLMCBZBBWDHHN-YSURURNPSA-N -1 0 401.224 6.397 50 30 HKEARM Cc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])cc3)nc2c1 ZINC000001882858 569056863 /nfs/dbraw/zinc/05/68/63/569056863.db2.gz KOKWFJJLBFCCIX-SSDVNMTOSA-N -1 0 418.365 5.076 50 30 HKEARM Cc1ccc2oc(-c3cc(/N=C/c4cccc(Br)c4)ccc3[O-])nc2c1 ZINC000001884269 569056953 /nfs/dbraw/zinc/05/69/53/569056953.db2.gz RPEKIUVHDHAODA-FSJBWODESA-N -1 0 407.267 6.022 50 30 HKEARM Cc1cc2nc(-c3ccc(C)c(/N=C/c4cccc([N+](=O)[O-])c4[O-])c3)oc2c(C)c1 ZINC000001884445 569056944 /nfs/dbraw/zinc/05/69/44/569056944.db2.gz GSFZEDWCVUNQOY-WYMPLXKRSA-N -1 0 401.422 5.784 50 30 HKEARM Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])c3C)nc2c1 ZINC000001885054 569056925 /nfs/dbraw/zinc/05/69/25/569056925.db2.gz VFNCNVVPZYRKFT-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)ccc1OCc1ccccc1 ZINC000001901749 557295202 /nfs/dbraw/zinc/29/52/02/557295202.db2.gz GGCWCWYQAXTARR-BUVRLJJBSA-N -1 0 422.554 5.458 50 30 HKEARM Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000001923198 557296546 /nfs/dbraw/zinc/29/65/46/557296546.db2.gz NACPBYJBSRNCOT-AWQFTUOYSA-N -1 0 402.863 5.196 50 30 HKEARM CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000001924029 569059655 /nfs/dbraw/zinc/05/96/55/569059655.db2.gz ULBYHEBLBKSAOQ-OPEKNORGSA-N -1 0 422.739 7.661 50 30 HKEARM Cc1cc(C)c(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000001948637 569059941 /nfs/dbraw/zinc/05/99/41/569059941.db2.gz DLVZMNQSYKYEMX-WYMPLXKRSA-N -1 0 410.857 5.618 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccccc3F)nc2c1 ZINC000001952130 557297674 /nfs/dbraw/zinc/29/76/74/557297674.db2.gz SWDXBHSIKBCPDJ-YSURURNPSA-N -1 0 401.224 6.397 50 30 HKEARM [O-]c1ccc(/N=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1 ZINC000001952409 569059928 /nfs/dbraw/zinc/05/99/28/569059928.db2.gz HRTBLDDGDRYBPA-WSDLNYQXSA-N -1 0 409.308 6.182 50 30 HKEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1[O-] ZINC000001952460 569059950 /nfs/dbraw/zinc/05/99/50/569059950.db2.gz GINHCPALSRGGHX-SSDVNMTOSA-N -1 0 409.854 5.981 50 30 HKEARM CCc1ccc2oc(-c3cc(/N=C/c4ccc(Br)cc4)ccc3[O-])nc2c1 ZINC000001955273 569059923 /nfs/dbraw/zinc/05/99/23/569059923.db2.gz ZGZFFWLLTUZCSQ-ZMOGYAJESA-N -1 0 421.294 6.276 50 30 HKEARM [O-]c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1-c1nc2ccccc2o1 ZINC000001955872 569059953 /nfs/dbraw/zinc/05/99/53/569059953.db2.gz FVVTVYZNUJBMIQ-OGLMXYFKSA-N -1 0 420.468 6.530 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N\c1cccc(C(F)(F)F)c1 ZINC000001957532 569060020 /nfs/dbraw/zinc/06/00/20/569060020.db2.gz ZXVWFYFIVMFPKZ-SCDVKCJHSA-N -1 0 423.026 5.687 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N\c1ccc(F)c(Cl)c1 ZINC000001957721 569060011 /nfs/dbraw/zinc/06/00/11/569060011.db2.gz YEBYSGXCCMHYAX-FXBPXSCXSA-N -1 0 407.464 5.460 50 30 HKEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cccc(NC(=O)c2ccccc2)c1 ZINC000001958439 569059936 /nfs/dbraw/zinc/05/99/36/569059936.db2.gz IDIAAJBXFSKIJT-WYMPLXKRSA-N -1 0 423.856 5.574 50 30 HKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(OCC)cc2)c1=O ZINC000002052813 557301587 /nfs/dbraw/zinc/30/15/87/557301587.db2.gz CFMAPSNWUVLVAJ-UHFFFAOYSA-N -1 0 422.525 5.329 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3F)nc2c1 ZINC000002053167 557301592 /nfs/dbraw/zinc/30/15/92/557301592.db2.gz LQIHIKOCWFGMCT-YCPBAFNGSA-N -1 0 419.214 6.536 50 30 HKEARM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3c4c(cccc42)CC3)c1[O-] ZINC000002062634 569073595 /nfs/dbraw/zinc/07/35/95/569073595.db2.gz UUWMEAOOTFJZRW-JVWAILMASA-N -1 0 408.457 5.894 50 30 HKEARM Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000002071750 557307129 /nfs/dbraw/zinc/30/71/29/557307129.db2.gz JZIMDZBXTKAGEY-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM O=C(Nc1ccccc1)c1cc2ccccc2c(/C=N/c2ccc(Cl)cc2)c1[O-] ZINC000002086786 557311682 /nfs/dbraw/zinc/31/16/82/557311682.db2.gz JAMPDRYNTOTBBC-CVKSISIWSA-N -1 0 400.865 6.202 50 30 HKEARM CC[C@@](C#N)(c1ccccc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000002143983 557318724 /nfs/dbraw/zinc/31/87/24/557318724.db2.gz ZXLQTUBNYVGHST-VXYCCBPDSA-N -1 0 409.316 6.669 50 30 HKEARM CC[C@](C#N)(c1ccccc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000002143986 557318643 /nfs/dbraw/zinc/31/86/43/557318643.db2.gz ZXLQTUBNYVGHST-HEMYWOPUSA-N -1 0 409.316 6.669 50 30 HKEARM COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)ccc1OCCCC#N ZINC000002144433 569289411 /nfs/dbraw/zinc/28/94/11/569289411.db2.gz YOQGRTLMSXKKJZ-UHFFFAOYSA-N -1 0 412.445 5.444 50 30 HKEARM CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000002165908 557321292 /nfs/dbraw/zinc/32/12/92/557321292.db2.gz JSAAPKCVCYEOAQ-AFUMVMLFSA-N -1 0 415.449 6.157 50 30 HKEARM Cc1ccc2nc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])c3)oc2c1 ZINC000002166289 557321368 /nfs/dbraw/zinc/32/13/68/557321368.db2.gz MDHZXXCKOHGXPM-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)[O-])cc2)C12CCCCC2 ZINC000002181983 569293587 /nfs/dbraw/zinc/29/35/87/569293587.db2.gz CWPRRUGGKMFAKC-UHFFFAOYSA-N -1 0 407.539 5.129 50 30 HKEARM N#Cc1c(=O)[n-]c(-c2ccccc2OCc2ccccc2)cc1-c1ccc(Cl)cc1 ZINC000002182805 569293614 /nfs/dbraw/zinc/29/36/14/569293614.db2.gz XMMPPBBURBYFQD-UHFFFAOYSA-N -1 0 412.876 5.813 50 30 HKEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3ccccc3)nc2c1 ZINC000002186821 557324299 /nfs/dbraw/zinc/32/42/99/557324299.db2.gz SLFFLEGYPRJDJG-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000002199208 557326078 /nfs/dbraw/zinc/32/60/78/557326078.db2.gz MUFCLWAKVXJBIC-SSDVNMTOSA-N -1 0 405.354 6.094 50 30 HKEARM Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)cc1C ZINC000002210552 569307080 /nfs/dbraw/zinc/30/70/80/569307080.db2.gz IJZFUKRREKCWDL-OPEKNORGSA-N -1 0 411.288 6.875 50 30 HKEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000002215156 569309769 /nfs/dbraw/zinc/30/97/69/569309769.db2.gz VXKSCQAWPNIKKI-WGOQTCKBSA-N -1 0 424.529 6.195 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1[O-] ZINC000002215211 569309753 /nfs/dbraw/zinc/30/97/53/569309753.db2.gz JJUXJXOLZZCAFV-WYMPLXKRSA-N -1 0 417.421 5.485 50 30 HKEARM O=[P@]([O-])(O[C@@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000002231314 557329382 /nfs/dbraw/zinc/32/93/82/557329382.db2.gz WQPHWZFYAVBLJS-ZDUSSCGKSA-N -1 0 416.229 5.088 50 30 HKEARM O=[P@]([O-])(O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000002231315 557329364 /nfs/dbraw/zinc/32/93/64/557329364.db2.gz WQPHWZFYAVBLJS-CYBMUJFWSA-N -1 0 416.229 5.088 50 30 HKEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1OCc1ccccc1 ZINC000002233042 557329673 /nfs/dbraw/zinc/32/96/73/557329673.db2.gz MNAVICLDNOSQGO-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000002235228 557329688 /nfs/dbraw/zinc/32/96/88/557329688.db2.gz LHLQETWCXXHETK-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002238154 557329961 /nfs/dbraw/zinc/32/99/61/557329961.db2.gz XVLJZDLCUULIPN-KOEQRZSOSA-N -1 0 422.598 6.356 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1N1CCCC1 ZINC000002240638 569323581 /nfs/dbraw/zinc/32/35/81/569323581.db2.gz GDKUEFUGSSOXMF-RGVLZGJSSA-N -1 0 424.136 5.268 50 30 HKEARM O=C(NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 ZINC000002274922 569327707 /nfs/dbraw/zinc/32/77/07/569327707.db2.gz LKKWYPIDSJHQKQ-UHFFFAOYSA-N -1 0 414.708 5.142 50 30 HKEARM COc1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000002276470 557333604 /nfs/dbraw/zinc/33/36/04/557333604.db2.gz NHYNDXOVPCKWIC-MFKUBSTISA-N -1 0 416.550 5.949 50 30 HKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1cccc2ccccc21)CCCC3 ZINC000002277072 569327897 /nfs/dbraw/zinc/32/78/97/569327897.db2.gz PMXXGBARTDUGJX-DHRITJCHSA-N -1 0 420.306 6.684 50 30 HKEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000002280290 557334108 /nfs/dbraw/zinc/33/41/08/557334108.db2.gz IZXFIYAGQGXNHL-BUVRLJJBSA-N -1 0 423.586 5.339 50 30 HKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000002280404 557334098 /nfs/dbraw/zinc/33/40/98/557334098.db2.gz KNQWYBOPQVFFLP-HZHRSRAPSA-N -1 0 402.479 5.291 50 30 HKEARM COc1ccc(/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)cc1 ZINC000002283385 569364414 /nfs/dbraw/zinc/36/44/14/569364414.db2.gz VCZDMSYUCSXGEM-SSDVNMTOSA-N -1 0 400.272 5.539 50 30 HKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000002290255 557334616 /nfs/dbraw/zinc/33/46/16/557334616.db2.gz RRYLERJJCYODHU-UHFFFAOYSA-N -1 0 406.526 5.547 50 30 HKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000002290609 569368982 /nfs/dbraw/zinc/36/89/82/569368982.db2.gz HLQGUMOPEMEEEX-UHFFFAOYSA-N -1 0 420.553 5.937 50 30 HKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccnc2)c1=O ZINC000002291035 557334946 /nfs/dbraw/zinc/33/49/46/557334946.db2.gz UALMZGQIRKQRDJ-UHFFFAOYSA-N -1 0 407.514 5.105 50 30 HKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000002291181 569369107 /nfs/dbraw/zinc/36/91/07/569369107.db2.gz QREJVLJZSWVSEJ-UHFFFAOYSA-N -1 0 420.553 5.937 50 30 HKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccncc2)c1=O ZINC000002291188 557334952 /nfs/dbraw/zinc/33/49/52/557334952.db2.gz LUUUKUPKRIGJPQ-UHFFFAOYSA-N -1 0 421.541 5.495 50 30 HKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccn2)c1=O ZINC000002291262 557334929 /nfs/dbraw/zinc/33/49/29/557334929.db2.gz NQFDBAXIFKEEIZ-UHFFFAOYSA-N -1 0 421.541 5.495 50 30 HKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000002291264 557334904 /nfs/dbraw/zinc/33/49/04/557334904.db2.gz RZQSJTHUOZJLOI-UHFFFAOYSA-N -1 0 420.553 5.937 50 30 HKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccnc2)c1=O ZINC000002291316 557334918 /nfs/dbraw/zinc/33/49/18/557334918.db2.gz BWRYXLQQCDDFIR-UHFFFAOYSA-N -1 0 421.541 5.495 50 30 HKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccn2)c1=O ZINC000002291393 557334933 /nfs/dbraw/zinc/33/49/33/557334933.db2.gz HQMZPOQCCSMLNL-UHFFFAOYSA-N -1 0 407.514 5.105 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000002291447 569369100 /nfs/dbraw/zinc/36/91/00/569369100.db2.gz CVXPLURGWJDFSO-UHFFFAOYSA-N -1 0 424.516 5.849 50 30 HKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000002291540 557334913 /nfs/dbraw/zinc/33/49/13/557334913.db2.gz MVVLHQOPSALVNF-UHFFFAOYSA-N -1 0 406.526 5.547 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c([O-])c2ccccc21 ZINC000002291555 557334909 /nfs/dbraw/zinc/33/49/09/557334909.db2.gz FOMBNHCKCWHAMG-UHFFFAOYSA-N -1 0 424.516 5.849 50 30 HKEARM CCCCCCCCn1c(=O)c(C(=O)Nc2ccc(F)cc2)c([O-])c2ccccc21 ZINC000002291557 569369138 /nfs/dbraw/zinc/36/91/38/569369138.db2.gz LAPDOXWOEMFUSL-UHFFFAOYSA-N -1 0 410.489 5.459 50 30 HKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccncc2)c1=O ZINC000002291706 557334941 /nfs/dbraw/zinc/33/49/41/557334941.db2.gz LBYYORINWOFGCL-UHFFFAOYSA-N -1 0 407.514 5.105 50 30 HKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000002291793 557334896 /nfs/dbraw/zinc/33/48/96/557334896.db2.gz NUCNBTSCNNPOSP-UHFFFAOYSA-N -1 0 406.526 5.547 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2ccc(F)cc2)c([O-])c2ccccc21 ZINC000002291825 569369207 /nfs/dbraw/zinc/36/92/07/569369207.db2.gz YWRLLHYLFPLZDL-UHFFFAOYSA-N -1 0 424.516 5.849 50 30 HKEARM CCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c([O-])c2ccccc21 ZINC000002291827 557334938 /nfs/dbraw/zinc/33/49/38/557334938.db2.gz JAVVLUJOCOMANC-UHFFFAOYSA-N -1 0 410.489 5.459 50 30 HKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1cccc(Cl)c1)CCCC3 ZINC000002299863 569370060 /nfs/dbraw/zinc/37/00/60/569370060.db2.gz PRRDWPZZUPKACL-LSHDLFTRSA-N -1 0 404.691 6.184 50 30 HKEARM CN(C)c1ccc(/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)cc1 ZINC000002300006 569369921 /nfs/dbraw/zinc/36/99/21/569369921.db2.gz VIZZDOJXINLFMG-FSJBWODESA-N -1 0 413.315 5.596 50 30 HKEARM CCCCCCCCCSc1nc2ccccc2n1C(=O)c1ccccc1C(=O)[O-] ZINC000002312261 569374008 /nfs/dbraw/zinc/37/40/08/569374008.db2.gz VNAFEBNIXDHFTL-UHFFFAOYSA-N -1 0 424.566 6.266 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(Cl)c2Cl)cc1 ZINC000002318343 557336950 /nfs/dbraw/zinc/33/69/50/557336950.db2.gz VZCSYUHRRGNDKC-SSDVNMTOSA-N -1 0 405.354 6.094 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2c(Cl)cccc2Cl)cc1 ZINC000002318698 557336968 /nfs/dbraw/zinc/33/69/68/557336968.db2.gz JETHSXMWVXMJRE-SSDVNMTOSA-N -1 0 405.354 6.094 50 30 HKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc2c(c1-c1cccs1)CCCC2 ZINC000002319085 569374316 /nfs/dbraw/zinc/37/43/16/569374316.db2.gz JPYKGCKNTOGHKX-FQEVSTJZSA-N -1 0 406.532 5.479 50 30 HKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc2c(c1-c1cccs1)CCCC2 ZINC000002319086 569374333 /nfs/dbraw/zinc/37/43/33/569374333.db2.gz JPYKGCKNTOGHKX-HXUWFJFHSA-N -1 0 406.532 5.479 50 30 HKEARM COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1OCc1ccccc1 ZINC000002320883 557337009 /nfs/dbraw/zinc/33/70/09/557337009.db2.gz LIIPJIDGBHWUKM-BUVRLJJBSA-N -1 0 422.554 5.458 50 30 HKEARM CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3C3CCCCC3)ccc21 ZINC000002321966 557337213 /nfs/dbraw/zinc/33/72/13/557337213.db2.gz QKYLORIVDIBZMX-BUVRLJJBSA-N -1 0 403.555 5.998 50 30 HKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1OCc1ccccc1 ZINC000002324742 557337448 /nfs/dbraw/zinc/33/74/48/557337448.db2.gz LTCGAUWPJQSSCA-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000002326785 557337489 /nfs/dbraw/zinc/33/74/89/557337489.db2.gz OMFFLVJLTYTMAE-SRZZPIQSSA-N -1 0 415.906 5.349 50 30 HKEARM CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccccc3C)ccc21 ZINC000002326894 557337394 /nfs/dbraw/zinc/33/73/94/557337394.db2.gz VZCJVVMRGNULRA-MFKUBSTISA-N -1 0 411.534 5.926 50 30 HKEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000002327581 557337421 /nfs/dbraw/zinc/33/74/21/557337421.db2.gz CUTFZEZNOZKJJF-BUVRLJJBSA-N -1 0 400.507 5.377 50 30 HKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000002339615 557338270 /nfs/dbraw/zinc/33/82/70/557338270.db2.gz QXEDDNFPEDMUTB-MFKUBSTISA-N -1 0 410.502 5.805 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(Br)cc2)cc1 ZINC000002340388 557338595 /nfs/dbraw/zinc/33/85/95/557338595.db2.gz GWPMKJRFDFBKFC-CIAFOILYSA-N -1 0 415.360 5.550 50 30 HKEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002342741 557338562 /nfs/dbraw/zinc/33/85/62/557338562.db2.gz WXHXIYBEESTNMR-LFVJCYFKSA-N -1 0 407.587 5.634 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000002345611 557338756 /nfs/dbraw/zinc/33/87/56/557338756.db2.gz GNDBUUVSEVJQFH-SRZZPIQSSA-N -1 0 415.906 5.349 50 30 HKEARM CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccc(C)cc3)ccc21 ZINC000002349719 557339235 /nfs/dbraw/zinc/33/92/35/557339235.db2.gz PSKZKZOLGZSOLP-MFKUBSTISA-N -1 0 411.534 5.926 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)cc2Cl)cc1 ZINC000002349808 557339359 /nfs/dbraw/zinc/33/93/59/557339359.db2.gz YQXKGUJOMJIAFQ-SSDVNMTOSA-N -1 0 405.354 6.094 50 30 HKEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1OC ZINC000002359290 557340178 /nfs/dbraw/zinc/34/01/78/557340178.db2.gz NWPUZKMXQSJBOB-OEAKJJBVSA-N -1 0 410.543 5.195 50 30 HKEARM C=CCc1cc(OC)ccc1Oc1nc(-c2cccc(OC)c2[O-])nc2ccccc21 ZINC000002363390 569387275 /nfs/dbraw/zinc/38/72/75/569387275.db2.gz BCBQVAPMWSCCJP-UHFFFAOYSA-N -1 0 414.461 5.540 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2c(O)ccc3ccccc32)c1 ZINC000002373398 557341563 /nfs/dbraw/zinc/34/15/63/557341563.db2.gz LEEICKSVLVWBGD-YDZHTSKRSA-N -1 0 404.495 5.136 50 30 HKEARM C=CCc1cc(Cl)ccc1Oc1nc(-c2cccc(OC)c2[O-])nc2ccccc21 ZINC000002439933 569400248 /nfs/dbraw/zinc/40/02/48/569400248.db2.gz JXXBJHZBECKUMT-UHFFFAOYSA-N -1 0 418.880 6.185 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4c(cccc4C)o3)cc2)c1[O-] ZINC000002490167 568775489 /nfs/dbraw/zinc/77/54/89/568775489.db2.gz XTCAHYMSZFTNFY-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM N#Cc1c(C=CNc2ccc(C(=O)[O-])cc2)onc1-c1c(Cl)cccc1Cl ZINC000002581970 568784992 /nfs/dbraw/zinc/78/49/92/568784992.db2.gz TUUKNZOJDDSAMY-CMDGGOBGSA-N -1 0 400.221 5.301 50 30 HKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000002586906 557358483 /nfs/dbraw/zinc/35/84/83/557358483.db2.gz UEDPSYCTALSBAC-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000002592303 557358960 /nfs/dbraw/zinc/35/89/60/557358960.db2.gz YDMKNGAAQSOLBQ-UHFFFAOYSA-N -1 0 410.489 5.459 50 30 HKEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000002592492 557358910 /nfs/dbraw/zinc/35/89/10/557358910.db2.gz OGFHJHKRGYHBLU-BUVRLJJBSA-N -1 0 400.507 5.377 50 30 HKEARM CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000002602890 568785432 /nfs/dbraw/zinc/78/54/32/568785432.db2.gz FZWWMGTWLZKZCV-UHFFFAOYSA-N -1 0 413.945 5.361 50 30 HKEARM N#CC(=C([O-])c1ccc(-c2nc3ccccc3s2)s1)c1nc2ccccc2s1 ZINC000002655612 568797672 /nfs/dbraw/zinc/79/76/72/568797672.db2.gz ORCNEILTIPIYIR-GFCCVEGCSA-N -1 0 417.540 6.125 50 30 HKEARM N#CC(=C([O-])c1ccc(-c2nc3ccccc3s2)s1)c1nc2ccccc2s1 ZINC000002655613 568797748 /nfs/dbraw/zinc/79/77/48/568797748.db2.gz ORCNEILTIPIYIR-LBPRGKRZSA-N -1 0 417.540 6.125 50 30 HKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(-c3ccccc3)cc2)cc1OC ZINC000002700130 557368673 /nfs/dbraw/zinc/36/86/73/557368673.db2.gz ORMYSUGOEIYAKT-BUVRLJJBSA-N -1 0 416.506 5.174 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4ccccc4o3)ccc2C)c1[O-] ZINC000002756040 568806602 /nfs/dbraw/zinc/80/66/02/568806602.db2.gz QZKWWILTSGATFE-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM [O-]c1c(Cl)cccc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 ZINC000002756707 568806731 /nfs/dbraw/zinc/80/67/31/568806731.db2.gz DQDMIAZFNPHTNN-YSURURNPSA-N -1 0 401.224 6.397 50 30 HKEARM Cc1ccc(C)c(-c2csc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)c1 ZINC000002773248 568807724 /nfs/dbraw/zinc/80/77/24/568807724.db2.gz IMVDYDIIQNFNFH-UHFFFAOYSA-N -1 0 422.378 5.851 50 30 HKEARM CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C#N)cc1 ZINC000002773534 568807804 /nfs/dbraw/zinc/80/78/04/568807804.db2.gz WBTZSVMEBLOJEW-JVPBZIDWSA-N -1 0 424.566 5.938 50 30 HKEARM CCCCCCCc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)o1 ZINC000002789169 557759428 /nfs/dbraw/zinc/75/94/28/557759428.db2.gz PDJMQHJARONELG-UHFFFAOYSA-N -1 0 416.315 6.468 50 30 HKEARM Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000002789362 568808496 /nfs/dbraw/zinc/80/84/96/568808496.db2.gz CLIHNDXFFFVZGP-ZWKOTPCHSA-N -1 0 410.539 5.548 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000002789363 568808617 /nfs/dbraw/zinc/80/86/17/568808617.db2.gz CLIHNDXFFFVZGP-QZTJIDSGSA-N -1 0 410.539 5.548 50 30 HKEARM Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000002789364 568808602 /nfs/dbraw/zinc/80/86/02/568808602.db2.gz CLIHNDXFFFVZGP-ROUUACIJSA-N -1 0 410.539 5.548 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000002789365 568808492 /nfs/dbraw/zinc/80/84/92/568808492.db2.gz CLIHNDXFFFVZGP-MSOLQXFVSA-N -1 0 410.539 5.548 50 30 HKEARM S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1cccc2ccccc12 ZINC000002812899 557394464 /nfs/dbraw/zinc/39/44/64/557394464.db2.gz XUZGLKNRPOWXFP-CIAFOILYSA-N -1 0 409.312 5.406 50 30 HKEARM Fc1cccc(Cl)c1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000002815192 557394924 /nfs/dbraw/zinc/39/49/24/557394924.db2.gz VXROHBLAZYIYGE-UFWORHAWSA-N -1 0 411.687 5.045 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000003042658 569322883 /nfs/dbraw/zinc/32/28/83/569322883.db2.gz UOYITAULZNBXEB-YSURURNPSA-N -1 0 417.679 6.911 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 ZINC000003044564 557787005 /nfs/dbraw/zinc/78/70/05/557787005.db2.gz ZMCZPWGPJQTNER-YSURURNPSA-N -1 0 417.679 6.911 50 30 HKEARM Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3[O-])oc2c1 ZINC000003050676 557443246 /nfs/dbraw/zinc/44/32/46/557443246.db2.gz UOKHOQIQEUQVQP-FOKLQQMPSA-N -1 0 423.266 5.728 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2ccc(N3CCOCC3)cc2)c([O-])c1Br ZINC000003066601 557794516 /nfs/dbraw/zinc/79/45/16/557794516.db2.gz RNYPZBTULBTPJG-SSDVNMTOSA-N -1 0 423.738 5.012 50 30 HKEARM Cc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])ccc2o1 ZINC000003066641 557794527 /nfs/dbraw/zinc/79/45/27/557794527.db2.gz WLUWOULYGFVRFE-SSDVNMTOSA-N -1 0 418.365 5.076 50 30 HKEARM O=C(Nc1ccccc1)c1cc2ccccc2c(/C=N/c2ccccc2Cl)c1[O-] ZINC000003067690 557444603 /nfs/dbraw/zinc/44/46/03/557444603.db2.gz NILAUWJLHLQIJU-CVKSISIWSA-N -1 0 400.865 6.202 50 30 HKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2ccccc2)cc1-c1ccccc1 ZINC000003078182 568854137 /nfs/dbraw/zinc/85/41/37/568854137.db2.gz FURJYPMGAFGROE-DEOSSOPVSA-N -1 0 422.509 6.205 50 30 HKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2ccccc2)cc1-c1ccccc1 ZINC000003078183 568854030 /nfs/dbraw/zinc/85/40/30/568854030.db2.gz FURJYPMGAFGROE-XMMPIXPASA-N -1 0 422.509 6.205 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2cccc(Cl)c2Cl)c([O-])c1Br ZINC000003079617 557445256 /nfs/dbraw/zinc/44/52/56/557445256.db2.gz WWNUSEZJDZZQAC-CGOBSMCZSA-N -1 0 407.522 6.482 50 30 HKEARM COc1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2[O-])cc1Cl ZINC000003079619 557445226 /nfs/dbraw/zinc/44/52/26/557445226.db2.gz QDYXLXNZFRGOOB-IFRROFPPSA-N -1 0 403.103 5.838 50 30 HKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1[O-] ZINC000003082905 569322887 /nfs/dbraw/zinc/32/28/87/569322887.db2.gz MEVAUSCTPJDTJQ-AFUMVMLFSA-N -1 0 409.401 6.012 50 30 HKEARM CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3o2)cc1 ZINC000003082907 557445290 /nfs/dbraw/zinc/44/52/90/557445290.db2.gz PQAVCNJMJBHJDR-AFUMVMLFSA-N -1 0 415.449 6.157 50 30 HKEARM Cc1cc(O)c(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c(C)c1Cl ZINC000003082927 568854325 /nfs/dbraw/zinc/85/43/25/568854325.db2.gz BMMRAPXKCORNCU-BHGWPJFGSA-N -1 0 408.910 6.395 50 30 HKEARM Cc1ccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)cc4O)ccc3[O-])nc2c1 ZINC000003082939 569322899 /nfs/dbraw/zinc/32/28/99/569322899.db2.gz FHQXONZPNKXKNO-OPEKNORGSA-N -1 0 406.869 6.235 50 30 HKEARM Cc1ccccc1-c1nc2cc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])ccc2o1 ZINC000003083440 569322873 /nfs/dbraw/zinc/32/28/73/569322873.db2.gz XZBIPODLKLKRAK-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM Cc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1C ZINC000003083455 569322878 /nfs/dbraw/zinc/32/28/78/569322878.db2.gz HNYYGVHGZXUJCD-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM Cc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])cc3)nc2c1 ZINC000003083459 558747713 /nfs/dbraw/zinc/74/77/13/558747713.db2.gz QQIHTTOAMNPPCQ-FOKLQQMPSA-N -1 0 423.881 6.290 50 30 HKEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 ZINC000003083480 558747675 /nfs/dbraw/zinc/74/76/75/558747675.db2.gz PGWXGJLWBYRKIU-YSURURNPSA-N -1 0 422.828 5.524 50 30 HKEARM Cc1ccc2oc(-c3cc(/N=C/c4ccc(Br)cc4)ccc3[O-])nc2c1 ZINC000003084370 557445319 /nfs/dbraw/zinc/44/53/19/557445319.db2.gz RYAIBJVNQUAOQU-FSJBWODESA-N -1 0 407.267 6.022 50 30 HKEARM N#Cc1c2c(sc1/N=C/c1ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o1)CCCC2 ZINC000003084903 558747711 /nfs/dbraw/zinc/74/77/11/558747711.db2.gz AUGQFXUYWRUOEB-BHGWPJFGSA-N -1 0 410.882 5.861 50 30 HKEARM Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)cc4O)ccc3[O-])oc2c1 ZINC000003084983 569322902 /nfs/dbraw/zinc/32/29/02/569322902.db2.gz ZRYSOMQPBWQGCE-OPEKNORGSA-N -1 0 406.869 6.235 50 30 HKEARM Cc1ccc2oc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3[O-])nc2c1 ZINC000003085023 558747704 /nfs/dbraw/zinc/74/77/04/558747704.db2.gz PNHDGBUVOQKAMO-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM Cc1ccc2nc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3[O-])oc2c1 ZINC000003085057 569322851 /nfs/dbraw/zinc/32/28/51/569322851.db2.gz GPKYMLGQFGHZTC-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1cccc(Cl)c1Cl ZINC000003085110 557445303 /nfs/dbraw/zinc/44/53/03/557445303.db2.gz JYVUGPPEISCAKO-NGYBGAFCSA-N -1 0 423.919 5.975 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1[O-] ZINC000003085173 569322848 /nfs/dbraw/zinc/32/28/48/569322848.db2.gz FPGADSZAEDDUGD-FOKLQQMPSA-N -1 0 407.357 5.007 50 30 HKEARM CCc1ccc2oc(-c3cc(/N=C\c4ccc(OC)c(Cl)c4)ccc3[O-])nc2c1 ZINC000003087098 569322906 /nfs/dbraw/zinc/32/29/06/569322906.db2.gz BBIGZZNKVGMWQB-MXAYSNPKSA-N -1 0 406.869 6.175 50 30 HKEARM Cc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3)nc2c1 ZINC000003087836 568854450 /nfs/dbraw/zinc/85/44/50/568854450.db2.gz DNUBQYSOMXWBMG-BHGWPJFGSA-N -1 0 413.329 7.035 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nc(-c4ccc5ccccc5c4)oc3c2)c1 ZINC000003090264 558748035 /nfs/dbraw/zinc/74/80/35/558748035.db2.gz IGVJKIGDCBTNFL-AFUMVMLFSA-N -1 0 409.401 6.012 50 30 HKEARM Cc1cc2nc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3)oc2cc1C ZINC000003090308 571315840 /nfs/dbraw/zinc/31/58/40/571315840.db2.gz HIJYUHKSROYNDG-OPEKNORGSA-N -1 0 411.288 6.875 50 30 HKEARM Cc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/c1cccc(C(=O)[O-])c1 ZINC000003090471 569322889 /nfs/dbraw/zinc/32/28/89/569322889.db2.gz NVZMHMNWVBFZKF-JVWAILMASA-N -1 0 409.441 5.816 50 30 HKEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 ZINC000003092261 557445833 /nfs/dbraw/zinc/44/58/33/557445833.db2.gz UYYJXKYSIKBLIX-UFFVCSGVSA-N -1 0 411.211 5.713 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 ZINC000003095298 558748181 /nfs/dbraw/zinc/74/81/81/558748181.db2.gz SGSKNKVWRVCWKJ-WYMPLXKRSA-N -1 0 402.328 5.862 50 30 HKEARM O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1[O-] ZINC000003095308 568854915 /nfs/dbraw/zinc/85/49/15/568854915.db2.gz DDYSRGCWBQPLAX-WYMPLXKRSA-N -1 0 402.328 5.862 50 30 HKEARM Cc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])cc3)oc2c1 ZINC000003101024 557446487 /nfs/dbraw/zinc/44/64/87/557446487.db2.gz HXQMUFLGXVILBZ-SSDVNMTOSA-N -1 0 418.365 5.076 50 30 HKEARM Cc1cccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000003101027 557446497 /nfs/dbraw/zinc/44/64/97/557446497.db2.gz YWGFKQFHFCUKHY-SSDVNMTOSA-N -1 0 418.365 5.076 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1 ZINC000003102919 558749811 /nfs/dbraw/zinc/74/98/11/558749811.db2.gz XXLDNPXURAILFF-AFUMVMLFSA-N -1 0 409.401 6.012 50 30 HKEARM CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4[O-])cc3o2)cc1 ZINC000003102920 558749755 /nfs/dbraw/zinc/74/97/55/558749755.db2.gz ZEHMBQWXLBJFMM-AFUMVMLFSA-N -1 0 415.449 6.157 50 30 HKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4ccc5ccccc5c4)oc3c2)c1[O-] ZINC000003102981 558749785 /nfs/dbraw/zinc/74/97/85/558749785.db2.gz MUIUCZIUOCDKEU-AFUMVMLFSA-N -1 0 409.401 6.012 50 30 HKEARM Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])c3)oc2cc1C ZINC000003102986 558749826 /nfs/dbraw/zinc/74/98/26/558749826.db2.gz JQCPPGUQUZMUJD-OPEKNORGSA-N -1 0 411.288 6.875 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2nc(-c3cccc(F)c3)oc2c1 ZINC000003113296 559188396 /nfs/dbraw/zinc/18/83/96/559188396.db2.gz YKLYBHRIPQWEBP-YSURURNPSA-N -1 0 401.224 6.397 50 30 HKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1[O-] ZINC000003113905 569323000 /nfs/dbraw/zinc/32/30/00/569323000.db2.gz YSKTXYUKKSGKQJ-AUEPDCJTSA-N -1 0 411.776 5.652 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2ccc(Cl)cc2Cl)c([O-])c1Br ZINC000003114096 569323022 /nfs/dbraw/zinc/32/30/22/569323022.db2.gz QYMAMAIZXSAJGT-CGOBSMCZSA-N -1 0 407.522 6.482 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2cc(Cl)ccc2Cl)c([O-])c1Br ZINC000003114126 568856370 /nfs/dbraw/zinc/85/63/70/568856370.db2.gz GXDAOPYYAQNMHQ-CGOBSMCZSA-N -1 0 407.522 6.482 50 30 HKEARM Cc1cccc2oc(-c3cc(/N=C/c4ccc(Br)cc4)ccc3[O-])nc21 ZINC000003114145 569322964 /nfs/dbraw/zinc/32/29/64/569322964.db2.gz GLXDSJCYHOAOSB-FSJBWODESA-N -1 0 407.267 6.022 50 30 HKEARM Cc1cccc2oc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3[O-])nc21 ZINC000003114150 569323020 /nfs/dbraw/zinc/32/30/20/569323020.db2.gz IVQDRGHPPXHTOG-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2ccc(Cl)c(Cl)c2)c([O-])c1Br ZINC000003114153 559273057 /nfs/dbraw/zinc/27/30/57/559273057.db2.gz NYDNEAMQKSIRLV-CGOBSMCZSA-N -1 0 407.522 6.482 50 30 HKEARM Cc1cccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)cc4O)ccc3[O-])nc21 ZINC000003114195 568856420 /nfs/dbraw/zinc/85/64/20/568856420.db2.gz LDPGDELBSJOTSD-OPEKNORGSA-N -1 0 406.869 6.235 50 30 HKEARM CCCCOC(=O)c1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2[O-])cc1 ZINC000003114267 559274313 /nfs/dbraw/zinc/27/43/13/559274313.db2.gz NDJYGBLPWSVHLW-SSDVNMTOSA-N -1 0 404.850 5.278 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4c(cccc4C)o3)c2)c1[O-] ZINC000003114279 568856383 /nfs/dbraw/zinc/85/63/83/568856383.db2.gz WSTXCVJKSMHPCQ-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2ccc3c4c(cccc42)CC3)c([O-])c1Br ZINC000003114311 559274632 /nfs/dbraw/zinc/27/46/32/559274632.db2.gz QYOBNKKOIUCQGD-YSURURNPSA-N -1 0 414.730 6.427 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2ccc(Br)cc2)c([O-])c1Br ZINC000003114319 559274639 /nfs/dbraw/zinc/27/46/39/559274639.db2.gz DGBUEJFQRLUONC-FBCYGCLPSA-N -1 0 417.528 5.938 50 30 HKEARM Cc1ccc2cc(/N=C/c3c(C)c(Cl)c(C)c(Br)c3[O-])ccc2n1 ZINC000003114327 568856302 /nfs/dbraw/zinc/85/63/02/568856302.db2.gz MGJIBHSCQFPGQV-LSFURLLWSA-N -1 0 403.707 6.032 50 30 HKEARM Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3O)nc2c1 ZINC000003115123 568856360 /nfs/dbraw/zinc/85/63/60/568856360.db2.gz VLKHFGSDPQCFMH-AUEPDCJTSA-N -1 0 422.828 5.262 50 30 HKEARM Cc1cccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3)nc21 ZINC000003115268 559276789 /nfs/dbraw/zinc/27/67/89/559276789.db2.gz IVFXFCRLMNOXAN-SSDVNMTOSA-N -1 0 418.365 5.076 50 30 HKEARM Cc1cc(Br)c(O)c(/C=N/c2cccc(-c3nc4c(cccc4C)o3)c2)c1 ZINC000003115282 559276946 /nfs/dbraw/zinc/27/69/46/559276946.db2.gz ZTAFZARUEYHBMA-WYMPLXKRSA-N -1 0 421.294 6.330 50 30 HKEARM Cc1cccc2oc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])c3)nc21 ZINC000003115340 559281751 /nfs/dbraw/zinc/28/17/51/559281751.db2.gz DEHUQWWTSYJPOR-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cccc(-c2nc3ccccc3o2)c1 ZINC000003115506 559289025 /nfs/dbraw/zinc/28/90/25/559289025.db2.gz FETXITVYELCJJX-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM Cc1cc2nc(-c3cc(/N=C/c4c(O)ccc5ccccc54)ccc3[O-])oc2cc1C ZINC000003144695 557451143 /nfs/dbraw/zinc/45/11/43/557451143.db2.gz YZPFEESCNAGBLQ-MZJWZYIUSA-N -1 0 408.457 6.427 50 30 HKEARM CCCCCCCCCCSc1nn2c([n-]1)nc(C)c(Br)c2=O ZINC000003148255 557451530 /nfs/dbraw/zinc/45/15/30/557451530.db2.gz KQIGTSBOODQWEE-UHFFFAOYSA-N -1 0 401.374 5.134 50 30 HKEARM Cc1ccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3Cl)nc2c1 ZINC000003162592 557451974 /nfs/dbraw/zinc/45/19/74/557451974.db2.gz HDFLXXADFQSYSN-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])c3)oc2cc1C ZINC000003169501 560893296 /nfs/dbraw/zinc/89/32/96/560893296.db2.gz KKPXFDLMTIJSAN-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM O=[N+]([O-])c1cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000003169693 568859335 /nfs/dbraw/zinc/85/93/35/568859335.db2.gz NZYSBBKXBVWZEY-SRZZPIQSSA-N -1 0 420.406 5.236 50 30 HKEARM [O-]c1cc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1-c1nc2ccccc2o1 ZINC000003470478 568860365 /nfs/dbraw/zinc/86/03/65/568860365.db2.gz IMNHIYAKLYSPNS-VULFUBBASA-N -1 0 414.848 6.864 50 30 HKEARM CSc1ccccc1[N-]C(=S)NN=Cc1cccn1Cc1ccccc1Cl ZINC000003587224 568917793 /nfs/dbraw/zinc/91/77/93/568917793.db2.gz SCQLVFWNZJAFBZ-LPYMAVHISA-N -1 0 414.987 5.232 50 30 HKEARM CSc1ccccc1[N-]C(=S)NN=Cc1cccn1Cc1cccc(Cl)c1 ZINC000003587336 568917836 /nfs/dbraw/zinc/91/78/36/568917836.db2.gz FINLMCZQOSLJPN-LPYMAVHISA-N -1 0 414.987 5.232 50 30 HKEARM Cc1ccc2nc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3)oc2c1 ZINC000003658075 568923267 /nfs/dbraw/zinc/92/32/67/568923267.db2.gz UUDPWPKGBYIDMS-SSDVNMTOSA-N -1 0 418.365 5.076 50 30 HKEARM [O-]c1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1Oc1cccc(F)c1 ZINC000003663611 568866974 /nfs/dbraw/zinc/86/69/74/568866974.db2.gz OTSBDJYOEVNVDU-KBKYJPHKSA-N -1 0 409.766 6.746 50 30 HKEARM CCCCCCCCOC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000003670899 568867443 /nfs/dbraw/zinc/86/74/43/568867443.db2.gz GGXSLJIBPXWBFG-WOLZVPSQSA-N -1 0 408.538 5.788 50 30 HKEARM CCCCCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1 ZINC000003670900 568867524 /nfs/dbraw/zinc/86/75/24/568867524.db2.gz GGXSLJIBPXWBFG-SSPWFOHLSA-N -1 0 408.538 5.788 50 30 HKEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)c1 ZINC000003768412 568868026 /nfs/dbraw/zinc/86/80/26/568868026.db2.gz AEDDBWXUSGZKDH-NDENLUEZSA-N -1 0 418.474 5.153 50 30 HKEARM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1/C=C/C(=O)[O-] ZINC000004028896 568934198 /nfs/dbraw/zinc/93/41/98/568934198.db2.gz PAZTXOBRMGJBBL-JKHBCSJDSA-N -1 0 400.515 5.262 50 30 biogenic HKEARM C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1/C=C/C(=O)[O-] ZINC000004028897 568934316 /nfs/dbraw/zinc/93/43/16/568934316.db2.gz PAZTXOBRMGJBBL-PVZLLNMYSA-N -1 0 400.515 5.262 50 30 biogenic HKEARM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000004083698 568939580 /nfs/dbraw/zinc/93/95/80/568939580.db2.gz JCAPIYBZNRMVCD-SJVRZBHCSA-N -1 0 424.585 6.521 50 30 biogenic HKEARM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000004083700 568939550 /nfs/dbraw/zinc/93/95/50/568939550.db2.gz JCAPIYBZNRMVCD-KOSPAXBRSA-N -1 0 424.585 6.521 50 30 biogenic HKEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCc1cccc(Cl)c1 ZINC000004137329 568945704 /nfs/dbraw/zinc/94/57/04/568945704.db2.gz FYYBFWJEYZIPTR-ZMOGYAJESA-N -1 0 410.857 5.072 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ccccc4o3)c2C)c1[O-] ZINC000004150560 568946935 /nfs/dbraw/zinc/94/69/35/568946935.db2.gz DJOIOWLAIZGMNM-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ccccc4o3)c2C)c1[O-] ZINC000004150561 568946983 /nfs/dbraw/zinc/94/69/83/568946983.db2.gz AQLPXEMLQFERCT-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM CCOc1cccc(/C=N/c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000004150562 568946993 /nfs/dbraw/zinc/94/69/93/568946993.db2.gz NDTXFXAPAUTTEF-DHRITJCHSA-N -1 0 402.450 5.672 50 30 HKEARM N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1SCCC(=O)[O-] ZINC000004151256 568947089 /nfs/dbraw/zinc/94/70/89/568947089.db2.gz ZAAOKHBJDVPMLY-UHFFFAOYSA-N -1 0 410.461 5.007 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000004179087 568948168 /nfs/dbraw/zinc/94/81/68/568948168.db2.gz AKTMAMNFRRATQY-OVQGTLEDSA-N -1 0 420.534 5.180 50 30 HKEARM Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000004179088 568948051 /nfs/dbraw/zinc/94/80/51/568948051.db2.gz AKTMAMNFRRATQY-SEONNTABSA-N -1 0 420.534 5.180 50 30 HKEARM O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)c1cccc(Cl)c1 ZINC000004181475 568949356 /nfs/dbraw/zinc/94/93/56/568949356.db2.gz YTFAINGKNSZQCP-BHGWPJFGSA-N -1 0 419.695 6.355 50 30 HKEARM Cc1c(Cc2ccccc2)sc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1C(N)=O ZINC000004195938 557527644 /nfs/dbraw/zinc/52/76/44/557527644.db2.gz XSNRQYRDYCVQEW-YSURURNPSA-N -1 0 419.333 5.509 50 30 HKEARM Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)o1 ZINC000004280950 557535662 /nfs/dbraw/zinc/53/56/62/557535662.db2.gz SJGSJJXVGKDRLW-AFUMVMLFSA-N -1 0 416.433 6.034 50 30 HKEARM CN(/N=C/c1cc(Cl)cc(Cl)c1[O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004322930 557541063 /nfs/dbraw/zinc/54/10/63/557541063.db2.gz QDNVISPPELMUHY-QPSGOUHRSA-N -1 0 408.163 5.096 50 30 HKEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@H]3CC=CC[C@]23C)[C@@H]1/C=C1/Nc2ccccc2C1=O ZINC000004323791 557541116 /nfs/dbraw/zinc/54/11/16/557541116.db2.gz VJUBSLKIYODGNM-GIZDPPFOSA-N -1 0 405.538 5.678 50 30 HKEARM O=C(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)c1ccc2c(c1)CCC2 ZINC000004344522 557544562 /nfs/dbraw/zinc/54/45/62/557544562.db2.gz JQKRCJUCKRJTCC-LGJNPRDNSA-N -1 0 410.300 6.169 50 30 HKEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(-c4ccccc4Cl)o3)nnc2-1 ZINC000004380381 557549203 /nfs/dbraw/zinc/54/92/03/557549203.db2.gz HJEGCNYNLAGMHJ-FOKLQQMPSA-N -1 0 402.845 5.174 50 30 HKEARM Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)=N/[O-])cc1 ZINC000004380982 557549217 /nfs/dbraw/zinc/54/92/17/557549217.db2.gz BKRSKBCOLMSQMH-SOYKGTTHSA-N -1 0 413.473 5.258 50 30 HKEARM CC[C@H]1CCc2nc(SCc3ccc(C(=O)[O-])cc3)c(C#N)c(C(F)(F)F)c2C1 ZINC000004405112 558500887 /nfs/dbraw/zinc/50/08/87/558500887.db2.gz BPQNPTIDRDWMJC-LBPRGKRZSA-N -1 0 420.456 5.477 50 30 HKEARM Cc1c(Cl)c(C)c(/C=N/c2cccc(C(F)(F)F)c2)c([O-])c1Br ZINC000004417396 558525643 /nfs/dbraw/zinc/52/56/43/558525643.db2.gz KLVDPGLMCSTTKL-QPJQQBGISA-N -1 0 406.629 6.194 50 30 HKEARM CCCc1ccc(O)c(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000004499448 558612374 /nfs/dbraw/zinc/61/23/74/558612374.db2.gz RUQCKICAKDDHMB-DJKKODMXSA-N -1 0 413.109 5.326 50 30 HKEARM Cc1ccc(SCCCCCCCCC2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000004552442 569363340 /nfs/dbraw/zinc/36/33/40/569363340.db2.gz XYHZEVRLMDPHBJ-UHFFFAOYSA-N -1 0 408.563 6.709 50 30 HKEARM N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCc1ccc(C(=O)[O-])cc1 ZINC000004562065 558732367 /nfs/dbraw/zinc/73/23/67/558732367.db2.gz BNODDTJWPRVKEK-UHFFFAOYSA-N -1 0 404.535 5.412 50 30 HKEARM O=c1c(N=Nc2cc(Cl)ccc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000004578365 557569775 /nfs/dbraw/zinc/56/97/75/557569775.db2.gz MFPWJQVBMQJJMB-QQTULTPQSA-N -1 0 409.276 5.212 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1C=NNc1cccc(Cl)c1 ZINC000004587429 558786022 /nfs/dbraw/zinc/78/60/22/558786022.db2.gz YTADXFVTGZALAD-REZTVBANSA-N -1 0 404.489 5.017 50 30 HKEARM [O-]c1c(Cl)cc(Cl)c2ccc(N=NCc3cccc(C(F)(F)F)c3)nc12 ZINC000004588060 558786932 /nfs/dbraw/zinc/78/69/32/558786932.db2.gz LVLYHXBCTZQNEF-LIMNOBDPSA-N -1 0 400.187 5.712 50 30 HKEARM Cc1ccc2nc3[n-]c(NN=Cc4ccc(-c5ccccc5Cl)o4)nnc-3c2c1 ZINC000004592687 557570513 /nfs/dbraw/zinc/57/05/13/557570513.db2.gz KAALODAQCOISRY-FOKLQQMPSA-N -1 0 402.845 5.174 50 30 HKEARM Cc1c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cccc1-c1nc2ccccc2o1 ZINC000004600457 558835470 /nfs/dbraw/zinc/83/54/70/558835470.db2.gz NQYIXJCPYBEHEX-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM CCc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])c3)nc2c1 ZINC000004601958 558843057 /nfs/dbraw/zinc/84/30/57/558843057.db2.gz LLMFOKOYTRKZSU-BRJLIKDPSA-N -1 0 411.288 6.820 50 30 HKEARM N#Cc1c(SCc2ccc(C(=O)[O-])cc2)nc2c(c1-c1cccs1)CCCC2 ZINC000004608506 568922104 /nfs/dbraw/zinc/92/21/04/568922104.db2.gz FGUGPPOYZKYJQZ-UHFFFAOYSA-N -1 0 406.532 5.551 50 30 HKEARM Cc1ccc2nc3[n-]c(NN=Cc4ccc(-c5ccc(Cl)cc5)o4)nnc-3c2c1 ZINC000004611104 557571930 /nfs/dbraw/zinc/57/19/30/557571930.db2.gz JHLGFFHKRSSRMC-FOKLQQMPSA-N -1 0 402.845 5.174 50 30 HKEARM N#Cc1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCC2 ZINC000004615136 558852455 /nfs/dbraw/zinc/85/24/55/558852455.db2.gz RFVZUGDXUBVTKT-MSOLQXFVSA-N -1 0 416.587 5.669 50 30 HKEARM N#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCC2 ZINC000004615137 558852351 /nfs/dbraw/zinc/85/23/51/558852351.db2.gz RFVZUGDXUBVTKT-ROUUACIJSA-N -1 0 416.587 5.669 50 30 HKEARM N#Cc1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCCCCCCCC2 ZINC000004615139 558852379 /nfs/dbraw/zinc/85/23/79/558852379.db2.gz RFVZUGDXUBVTKT-QZTJIDSGSA-N -1 0 416.587 5.669 50 30 HKEARM N#Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCCCCCCCC2 ZINC000004615141 558852363 /nfs/dbraw/zinc/85/23/63/558852363.db2.gz RFVZUGDXUBVTKT-ZWKOTPCHSA-N -1 0 416.587 5.669 50 30 HKEARM C=CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000004618300 568963990 /nfs/dbraw/zinc/96/39/90/568963990.db2.gz IAQIVVPFLCPNEP-UHFFFAOYSA-N -1 0 421.588 5.189 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000004651206 558869303 /nfs/dbraw/zinc/86/93/03/558869303.db2.gz BSGHQNWUVBUFGG-MSOLQXFVSA-N -1 0 408.523 5.324 50 30 HKEARM Cc1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000004651208 558869301 /nfs/dbraw/zinc/86/93/01/558869301.db2.gz BSGHQNWUVBUFGG-ROUUACIJSA-N -1 0 408.523 5.324 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000004651209 558869281 /nfs/dbraw/zinc/86/92/81/558869281.db2.gz BSGHQNWUVBUFGG-QZTJIDSGSA-N -1 0 408.523 5.324 50 30 HKEARM Cc1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1 ZINC000004651210 558869499 /nfs/dbraw/zinc/86/94/99/558869499.db2.gz BSGHQNWUVBUFGG-ZWKOTPCHSA-N -1 0 408.523 5.324 50 30 HKEARM CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C ZINC000004666756 557578757 /nfs/dbraw/zinc/57/87/57/557578757.db2.gz YLFAUVCVKUBIFC-UJMXQAFQSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C ZINC000004666757 557578755 /nfs/dbraw/zinc/57/87/55/557578755.db2.gz YLFAUVCVKUBIFC-JQGMWDAJSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C ZINC000004666758 557578707 /nfs/dbraw/zinc/57/87/07/557578707.db2.gz YLFAUVCVKUBIFC-LGPRIFOJSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C ZINC000004666759 557578740 /nfs/dbraw/zinc/57/87/40/557578740.db2.gz YLFAUVCVKUBIFC-OMPZNMKVSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C ZINC000004666760 557578747 /nfs/dbraw/zinc/57/87/47/557578747.db2.gz PPBLYMALQBCVFW-AZLQKVRJSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C ZINC000004666761 557578772 /nfs/dbraw/zinc/57/87/72/557578772.db2.gz PPBLYMALQBCVFW-OUVATWEPSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C ZINC000004666762 557578695 /nfs/dbraw/zinc/57/86/95/557578695.db2.gz PPBLYMALQBCVFW-VUMWNPMISA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C ZINC000004666763 557578709 /nfs/dbraw/zinc/57/87/09/557578709.db2.gz PPBLYMALQBCVFW-IVSNMVJQSA-N -1 0 402.619 6.518 50 30 HKEARM CCN1C(=O)/C(=C\c2cccc3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000004677305 558889342 /nfs/dbraw/zinc/88/93/42/558889342.db2.gz NHORGXJRKUCYQY-ZSICUCBDSA-N -1 0 402.475 5.162 50 30 HKEARM Fc1cccc(COc2ccc(C=Nn3c(=S)[n-]nc3-c3ccccc3)cc2)c1 ZINC000004690380 558899689 /nfs/dbraw/zinc/89/96/89/558899689.db2.gz XNFRLFDRZVVWAF-ZVHZXABRSA-N -1 0 404.470 5.208 50 30 HKEARM O=C([O-])c1cc(NN=Cc2ccccc2OCc2ccc(Cl)cc2)ccc1Cl ZINC000004698596 558906833 /nfs/dbraw/zinc/90/68/33/558906833.db2.gz CXDCRQIBEXIRSC-WYMPLXKRSA-N -1 0 415.276 5.717 50 30 HKEARM Cc1c(C(=O)[O-])cccc1-c1ccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)o1 ZINC000004699666 558907386 /nfs/dbraw/zinc/90/73/86/558907386.db2.gz PNPFLQZHDBWNDV-ONAMSPKSSA-N -1 0 410.298 5.095 50 30 HKEARM Cc1ccc(C(=O)[O-])cc1-c1ccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)o1 ZINC000004699957 558907596 /nfs/dbraw/zinc/90/75/96/558907596.db2.gz PZYSKMVLTLYQHD-ONAMSPKSSA-N -1 0 410.298 5.095 50 30 HKEARM O=C([O-])c1cc(NN=Cc2ccc(OCc3ccccc3Cl)cc2)ccc1Cl ZINC000004700397 558908042 /nfs/dbraw/zinc/90/80/42/558908042.db2.gz ICTTZBWFAROQLJ-WYMPLXKRSA-N -1 0 415.276 5.717 50 30 HKEARM O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000004714108 558918210 /nfs/dbraw/zinc/91/82/10/558918210.db2.gz ZXFGBLNOMWEXGD-QQTULTPQSA-N -1 0 409.276 5.212 50 30 HKEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(-c4ccccc4Cl)o3)nnc2-1 ZINC000004714472 557586108 /nfs/dbraw/zinc/58/61/08/557586108.db2.gz HJEGCNYNLAGMHJ-KSEXSDGBSA-N -1 0 402.845 5.174 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000004737545 559041243 /nfs/dbraw/zinc/04/12/43/559041243.db2.gz AHZIIDORJVEWOF-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM Cc1cc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])ccc4[O-])c3)oc2c(C)c1 ZINC000004737546 559041253 /nfs/dbraw/zinc/04/12/53/559041253.db2.gz YFVJAFMEWOTHSX-WYMPLXKRSA-N -1 0 401.422 5.784 50 30 HKEARM COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000004737606 559041234 /nfs/dbraw/zinc/04/12/34/559041234.db2.gz NHGUBRZXKXUBTJ-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM CCOc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000004737607 559041236 /nfs/dbraw/zinc/04/12/36/559041236.db2.gz DJXXNAZZDLWNRD-YDZHTSKRSA-N -1 0 403.394 5.258 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2)c1[O-] ZINC000004737632 559041286 /nfs/dbraw/zinc/04/12/86/559041286.db2.gz XKZBOZVOIORVRD-ZMOGYAJESA-N -1 0 417.421 5.566 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3C)c2)c1[O-] ZINC000004737634 559041290 /nfs/dbraw/zinc/04/12/90/559041290.db2.gz CIHPAPWLJZPTQV-ZVHZXABRSA-N -1 0 419.437 5.010 50 30 HKEARM Cc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000004737635 568934078 /nfs/dbraw/zinc/93/40/78/568934078.db2.gz MDUCBZNQFFSDJJ-FSJBWODESA-N -1 0 409.829 5.265 50 30 HKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1[O-] ZINC000004738131 559041415 /nfs/dbraw/zinc/04/14/15/559041415.db2.gz IYOODKIFCHUGAA-FSJBWODESA-N -1 0 407.813 5.436 50 30 HKEARM O=C(Nc1cccc2ccccc21)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000004738193 559038283 /nfs/dbraw/zinc/03/82/83/559038283.db2.gz BBKRCSFULIFWAF-MFKUBSTISA-N -1 0 411.417 5.457 50 30 HKEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(-c4ccc(Cl)cc4)o3)nnc2-1 ZINC000004738334 557589458 /nfs/dbraw/zinc/58/94/58/557589458.db2.gz NZYNSXJYYKJSGW-KSEXSDGBSA-N -1 0 402.845 5.174 50 30 HKEARM CCOC(=O)c1c(C)c(C(C)=O)sc1N=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000004739503 559043249 /nfs/dbraw/zinc/04/32/49/559043249.db2.gz FOZFPPQZWFKVLY-IFRROFPPSA-N -1 0 400.283 5.199 50 30 HKEARM CCCCCCc1cc(/C(Cc2ccc(Br)cc2)=N/[O-])c(O)cc1O ZINC000004756380 557594175 /nfs/dbraw/zinc/59/41/75/557594175.db2.gz XBXSTIUUDQZCGH-RELWKKBWSA-N -1 0 406.320 5.404 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1[O-] ZINC000004756490 559051474 /nfs/dbraw/zinc/05/14/74/559051474.db2.gz JAWIFCQKZPUAIJ-YDZHTSKRSA-N -1 0 403.394 5.258 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1[O-] ZINC000004756491 559051443 /nfs/dbraw/zinc/05/14/43/559051443.db2.gz KDBIRKBCKLRBQQ-WYMPLXKRSA-N -1 0 417.421 5.485 50 30 HKEARM O=C([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3s2)c2ccccc2)cc1 ZINC000004813884 559075567 /nfs/dbraw/zinc/07/55/67/559075567.db2.gz KEXORUPGSRRHJC-RCDUIJEOSA-N -1 0 401.451 5.552 50 30 HKEARM CC(C)=CCCC1=CC[C@H](/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000004816260 559088372 /nfs/dbraw/zinc/08/83/72/559088372.db2.gz PTCHRNVRDYQMRO-BDGUZBFISA-N -1 0 422.504 5.275 50 30 HKEARM CC(C)=CCCC1=CC[C@H](/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000004816262 559088341 /nfs/dbraw/zinc/08/83/41/559088341.db2.gz PTCHRNVRDYQMRO-IAHYRBLMSA-N -1 0 422.504 5.275 50 30 HKEARM CC(C)=CCCC1=CC[C@@H](/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000004816263 559088448 /nfs/dbraw/zinc/08/84/48/559088448.db2.gz PTCHRNVRDYQMRO-HZWOONMDSA-N -1 0 422.504 5.275 50 30 HKEARM CC(C)=CCCC1=CC[C@@H](/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000004816264 559088447 /nfs/dbraw/zinc/08/84/47/559088447.db2.gz PTCHRNVRDYQMRO-QWRGLFMHSA-N -1 0 422.504 5.275 50 30 HKEARM Cc1cc(C)c(/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)c(C)c1 ZINC000004825707 559154368 /nfs/dbraw/zinc/15/43/68/559154368.db2.gz OVHURVOUHBTXSP-BHGWPJFGSA-N -1 0 412.327 6.456 50 30 HKEARM Cc1ccc(N=Nc2c(CSc3ccc(C)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000004826218 557603476 /nfs/dbraw/zinc/60/34/76/557603476.db2.gz MZVURJYIULMAFP-RWEWTDSWSA-N -1 0 414.534 5.266 50 30 HKEARM N#Cc1c(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000004838465 557604889 /nfs/dbraw/zinc/60/48/89/557604889.db2.gz GAFTZCTZIBKEOR-CVKSISIWSA-N -1 0 409.401 5.850 50 30 HKEARM O=C([O-])CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Cl)c2)n1 ZINC000004872267 557608808 /nfs/dbraw/zinc/60/88/08/557608808.db2.gz AIFCQSUPWZIICQ-TWGQIWQCSA-N -1 0 415.276 5.228 50 30 HKEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000004904624 557611763 /nfs/dbraw/zinc/61/17/63/557611763.db2.gz TYBDFYGXKOVOPG-YRNVUSSQSA-N -1 0 419.433 5.093 50 30 HKEARM Cc1ccc2nc3[n-]c(NN=Cc4c5ccccc5cc5ccccc54)nnc-3c2c1 ZINC000004990073 557622108 /nfs/dbraw/zinc/62/21/08/557622108.db2.gz DKNIHEGRVFDUMW-VULFUBBASA-N -1 0 402.461 5.567 50 30 HKEARM CC(C)(C)c1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc(C(C)(C)C)c1O ZINC000004996063 557622716 /nfs/dbraw/zinc/62/27/16/557622716.db2.gz YQZJEKKNDIPTIF-DHRITJCHSA-N -1 0 416.529 5.253 50 30 HKEARM O=C([O-])c1cc(-c2ccc(C=NNc3ccc(Cl)c(Cl)c3)o2)ccc1Cl ZINC000005016125 557626047 /nfs/dbraw/zinc/62/60/47/557626047.db2.gz QZPZNTKQJIPZPP-LSFURLLWSA-N -1 0 409.656 6.051 50 30 HKEARM CCOc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000005173324 559287969 /nfs/dbraw/zinc/28/79/69/559287969.db2.gz YPIDYMZAWCOIIQ-ZVHZXABRSA-N -1 0 410.857 5.694 50 30 HKEARM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2cccc3ccccc32)c1[O-] ZINC000005173329 559287966 /nfs/dbraw/zinc/28/79/66/559287966.db2.gz ABCMNGYYQNRMDI-CVKSISIWSA-N -1 0 416.864 6.448 50 30 HKEARM Cc1cc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1C ZINC000005173343 559287889 /nfs/dbraw/zinc/28/78/89/559287889.db2.gz FSAJSTTUJTYLAZ-WYMPLXKRSA-N -1 0 410.857 5.618 50 30 HKEARM C=CCN(CC=C)Cc1c([O-])ccc2c1oc(C)c(Oc1cc(C)cc(C)c1)c2=O ZINC000005182790 559290100 /nfs/dbraw/zinc/29/01/00/559290100.db2.gz RGCPHYDNEBXZFZ-UHFFFAOYSA-N -1 0 405.494 5.390 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)[O-])ccc1N[C@H]2c1c(F)cccc1Cl ZINC000005190679 559291352 /nfs/dbraw/zinc/29/13/52/559291352.db2.gz ZUDZRLWCENETOC-FQEVSTJZSA-N -1 0 414.864 5.399 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)[O-])ccc1N[C@H]2c1c[nH]c2ccccc21 ZINC000005190689 559291306 /nfs/dbraw/zinc/29/13/06/559291306.db2.gz GUQBYCPGJVOXRW-QFIPXVFZSA-N -1 0 401.466 5.088 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)[O-])ccc1N[C@@H]2c1c(F)cccc1Cl ZINC000005190808 559291317 /nfs/dbraw/zinc/29/13/17/559291317.db2.gz ZUDZRLWCENETOC-HXUWFJFHSA-N -1 0 414.864 5.399 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)[O-])ccc1N[C@@H]2c1c[nH]c2ccccc21 ZINC000005190817 559291324 /nfs/dbraw/zinc/29/13/24/559291324.db2.gz GUQBYCPGJVOXRW-JOCHJYFZSA-N -1 0 401.466 5.088 50 30 HKEARM C=CCOc1c(Cl)cc(Cc2c(C)[n-]n(-c3ccc(CC)cc3)c2=O)cc1OC ZINC000005198839 559292320 /nfs/dbraw/zinc/29/23/20/559292320.db2.gz HGJFCOZROPSTLC-IBGZPJMESA-N -1 0 412.917 5.057 50 30 HKEARM CC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNc3ccc(C(=O)[O-])cc3)cc2)cc1 ZINC000005253230 560551860 /nfs/dbraw/zinc/55/18/60/560551860.db2.gz NROGTONVSJQAHK-WGOQTCKBSA-N -1 0 416.477 5.348 50 30 HKEARM CCCN(CCC)c1ccc(C=[NH+][N-]c2nnc3c4cc(CC)ccc4nc-3[n-]2)cc1 ZINC000005261256 557642351 /nfs/dbraw/zinc/64/23/51/557642351.db2.gz XIUXVHWPXSJEOE-PCLIKHOPSA-N -1 0 415.545 5.141 50 30 HKEARM CCCCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1 ZINC000005269450 568442985 /nfs/dbraw/zinc/44/29/85/568442985.db2.gz GAKQVEXHYACUBY-YRNVUSSQSA-N -1 0 414.523 5.088 50 30 HKEARM C[C@H](c1ccccc1C(=O)[O-])C1=C(c2c(N)ccc3ccccc32)CC(C)(C)CC1=O ZINC000005394061 568877396 /nfs/dbraw/zinc/87/73/96/568877396.db2.gz HNGRNUBGTGGOHR-MRXNPFEDSA-N -1 0 413.517 6.067 50 30 HKEARM Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000005408946 557651927 /nfs/dbraw/zinc/65/19/27/557651927.db2.gz AOPSJHYXWFPEAW-OAQYLSRUSA-N -1 0 416.477 5.063 50 30 HKEARM Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000005408947 557651917 /nfs/dbraw/zinc/65/19/17/557651917.db2.gz AOPSJHYXWFPEAW-NRFANRHFSA-N -1 0 416.477 5.063 50 30 HKEARM CCOc1ccc(/N=C/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc32)cc1 ZINC000005465284 560592016 /nfs/dbraw/zinc/59/20/16/560592016.db2.gz AWNZAMVMQMZVAN-WPWMEQJKSA-N -1 0 410.473 5.947 50 30 HKEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(-c5cccc(Cl)c5)o4)nnc-3c2c1 ZINC000005471598 560593250 /nfs/dbraw/zinc/59/32/50/560593250.db2.gz XRGTVUHBCUIRFN-WYMPLXKRSA-N -1 0 416.872 5.428 50 30 HKEARM O=C([O-])c1ccc(NN=Cc2cn(Cc3ccccc3Cl)c3ccccc23)cc1 ZINC000005489524 560597860 /nfs/dbraw/zinc/59/78/60/560597860.db2.gz NZPMLNHIMIYNBD-DHRITJCHSA-N -1 0 403.869 5.487 50 30 HKEARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2/N=C/c2ccccc2O)cc1Cl ZINC000005514614 560603589 /nfs/dbraw/zinc/60/35/89/560603589.db2.gz CQLGDDJMWDRCHW-SRZZPIQSSA-N -1 0 412.789 5.356 50 30 HKEARM COc1ccc2c(c1)c(C=NNc1ccc(C(=O)[O-])cc1)c(C)n2Cc1ccccc1 ZINC000005516371 560604405 /nfs/dbraw/zinc/60/44/05/560604405.db2.gz XBCSIWMPJDUKRU-CVKSISIWSA-N -1 0 413.477 5.151 50 30 HKEARM COc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccccc2C)c1[O-] ZINC000005548984 560607846 /nfs/dbraw/zinc/60/78/46/560607846.db2.gz XRPLUGRFHIRAKM-JVWAILMASA-N -1 0 410.473 5.865 50 30 HKEARM C=CCc1ccc(Oc2nc(-c3cccc(OC)c3[O-])nc3ccccc32)c(OC)c1 ZINC000005562407 560618600 /nfs/dbraw/zinc/61/86/00/560618600.db2.gz VQOYHRMKDJIHPX-UHFFFAOYSA-N -1 0 414.461 5.540 50 30 HKEARM Cc1n[nH]c(C)c1Sc1ccccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000005611727 560630359 /nfs/dbraw/zinc/63/03/59/560630359.db2.gz JOKSKKBDMGSPCO-YDZHTSKRSA-N -1 0 403.511 5.128 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2c(O)ccc3ccccc32)cc1 ZINC000005669421 557667637 /nfs/dbraw/zinc/66/76/37/557667637.db2.gz SUBSPGYBIRDWDZ-ZVHZXABRSA-N -1 0 402.523 5.646 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000005669432 560750862 /nfs/dbraw/zinc/75/08/62/560750862.db2.gz WRKSGJKEGRNCQR-YZSQISJMSA-N -1 0 412.562 6.454 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(Br)c2)cc1 ZINC000005669434 557667578 /nfs/dbraw/zinc/66/75/78/557667578.db2.gz IKEQMRPFYAIWFX-CIAFOILYSA-N -1 0 415.360 5.550 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2Br)cc1 ZINC000005669443 557667571 /nfs/dbraw/zinc/66/75/71/557667571.db2.gz HCCJFFGINWYZER-CIAFOILYSA-N -1 0 415.360 5.550 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2c(Cl)cccc2Cl)c1 ZINC000005690096 557669106 /nfs/dbraw/zinc/66/91/06/557669106.db2.gz KESORSLIPCFFHZ-UFFVCSGVSA-N -1 0 407.326 5.584 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)cc2Cl)c1 ZINC000005690099 557669099 /nfs/dbraw/zinc/66/90/99/557669099.db2.gz WOWCHDXRZJSDLR-UFFVCSGVSA-N -1 0 407.326 5.584 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(Cl)c2Cl)c1 ZINC000005690102 557669016 /nfs/dbraw/zinc/66/90/16/557669016.db2.gz ZMRVJMYNMOLMOG-UFFVCSGVSA-N -1 0 407.326 5.584 50 30 HKEARM N#CC(=C([O-])C(=O)Nc1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl ZINC000005713297 557669970 /nfs/dbraw/zinc/66/99/70/557669970.db2.gz XMUNTTIXTGWFIO-SECBINFHSA-N -1 0 402.064 5.115 50 30 HKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2ccco2)cc1C(F)(F)F ZINC000005741147 560868945 /nfs/dbraw/zinc/86/89/45/560868945.db2.gz SUBUTJGNSIVNDV-INIZCTEOSA-N -1 0 404.369 5.150 50 30 HKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2ccco2)cc1C(F)(F)F ZINC000005741157 560868958 /nfs/dbraw/zinc/86/89/58/560868958.db2.gz SUBUTJGNSIVNDV-MRXNPFEDSA-N -1 0 404.369 5.150 50 30 HKEARM C=CCc1cccc([C@H]2CC(c3c([O-])cc(C)oc3=O)=Nc3ccccc3S2)c1O ZINC000005783412 568719888 /nfs/dbraw/zinc/71/98/88/568719888.db2.gz LWQZPGDPEFRSMA-OAQYLSRUSA-N -1 0 419.502 5.446 50 30 biogenic HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2C(F)(F)F)cc1 ZINC000005789605 557674535 /nfs/dbraw/zinc/67/45/35/557674535.db2.gz ZUBNTFPDHJZUIE-WYMPLXKRSA-N -1 0 404.461 5.806 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)c(Cl)c2)c1 ZINC000005789820 557674496 /nfs/dbraw/zinc/67/44/96/557674496.db2.gz WUCODURNGWTLBK-UFFVCSGVSA-N -1 0 407.326 5.584 50 30 HKEARM CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OCC)c2)cc1 ZINC000005825016 569072114 /nfs/dbraw/zinc/07/21/14/569072114.db2.gz CJWWPLUVVLNJPN-XQNSMLJCSA-N -1 0 410.543 5.458 50 30 HKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000005857610 557677717 /nfs/dbraw/zinc/67/77/17/557677717.db2.gz WHDZNLIGCCUTFB-WYMPLXKRSA-N -1 0 404.461 5.806 50 30 HKEARM CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C#N)cc1 ZINC000005876001 568827503 /nfs/dbraw/zinc/82/75/03/568827503.db2.gz WBTZSVMEBLOJEW-KYNGSXCRSA-N -1 0 424.566 5.938 50 30 HKEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2c(OC)ccc3ccccc32)cc1 ZINC000005900398 568828739 /nfs/dbraw/zinc/82/87/39/568828739.db2.gz OVNFLKHGCRWPAY-OEAKJJBVSA-N -1 0 404.495 5.050 50 30 HKEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000005900433 568828804 /nfs/dbraw/zinc/82/88/04/568828804.db2.gz LWCXLAZRGPTDFN-LFVJCYFKSA-N -1 0 400.507 5.556 50 30 HKEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000005900449 568828762 /nfs/dbraw/zinc/82/87/62/568828762.db2.gz RIZXSLZNSYQLEC-LFVJCYFKSA-N -1 0 416.506 5.681 50 30 HKEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2c(OC)ccc3ccccc32)c1 ZINC000005900768 569072049 /nfs/dbraw/zinc/07/20/49/569072049.db2.gz HKCMFQDFVXRMNV-OEAKJJBVSA-N -1 0 404.495 5.050 50 30 HKEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(-c3ccccc3)cc2)c1 ZINC000005900792 569072085 /nfs/dbraw/zinc/07/20/85/569072085.db2.gz KAKNTLJSBJEVHM-LFVJCYFKSA-N -1 0 400.507 5.556 50 30 HKEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(Oc3ccccc3)c2)c1 ZINC000005900803 569072130 /nfs/dbraw/zinc/07/21/30/569072130.db2.gz GHOXDBKEHJOBQN-LFVJCYFKSA-N -1 0 416.506 5.681 50 30 HKEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000005932608 557681453 /nfs/dbraw/zinc/68/14/53/557681453.db2.gz ISLWRDCLBKBVFI-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(Oc3ccccc3)c2)c1 ZINC000005932612 557681364 /nfs/dbraw/zinc/68/13/64/557681364.db2.gz JZNSVXRVNICQRD-HZHRSRAPSA-N -1 0 402.479 5.291 50 30 HKEARM COc1ccccc1/N=C/c1c([O-])c(C(=O)Nc2ccccc2C)cc2ccccc21 ZINC000005943179 557681764 /nfs/dbraw/zinc/68/17/64/557681764.db2.gz KYZCTAWYDJPDSG-JVWAILMASA-N -1 0 410.473 5.865 50 30 HKEARM Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000005960456 557682811 /nfs/dbraw/zinc/68/28/11/557682811.db2.gz CZOBYTBWMMMSOT-ZMOGYAJESA-N -1 0 415.405 5.358 50 30 HKEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000005962059 557682767 /nfs/dbraw/zinc/68/27/67/557682767.db2.gz XPDKSVPSFXEGSS-UFFVCSGVSA-N -1 0 407.326 5.271 50 30 HKEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000006166206 557692472 /nfs/dbraw/zinc/69/24/72/557692472.db2.gz HYEYXKYIJUGUFV-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc(Oc2ccccc2)c1 ZINC000006166210 569279637 /nfs/dbraw/zinc/27/96/37/569279637.db2.gz XRYIEESEOIAWHB-HZHRSRAPSA-N -1 0 402.479 5.291 50 30 HKEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000006174189 557692871 /nfs/dbraw/zinc/69/28/71/557692871.db2.gz OUZDRYWAANYJJK-BUVRLJJBSA-N -1 0 400.507 5.377 50 30 HKEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)c1 ZINC000006174191 560861334 /nfs/dbraw/zinc/86/13/34/560861334.db2.gz POMJQIYYOHQDHV-BUVRLJJBSA-N -1 0 400.507 5.377 50 30 HKEARM S=c1[n-]nc(-c2cccc(Cl)c2)n1N=Cc1cccc(Oc2ccccc2)c1 ZINC000006195105 569279601 /nfs/dbraw/zinc/27/96/01/569279601.db2.gz FPTNJVTWBFGQFV-OEAKJJBVSA-N -1 0 406.898 5.936 50 30 HKEARM S=c1[n-]nc(-c2cccc(Cl)c2)n1N=Cc1c2ccccc2cc2ccccc21 ZINC000006198039 569279585 /nfs/dbraw/zinc/27/95/85/569279585.db2.gz OETNSTLQOUOSTM-AFUMVMLFSA-N -1 0 414.921 6.450 50 30 HKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)c2c1CCCC2 ZINC000006257998 569035926 /nfs/dbraw/zinc/03/59/26/569035926.db2.gz XSPHEOPNDQFHPT-FQEVSTJZSA-N -1 0 406.532 5.479 50 30 HKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)c2c1CCCC2 ZINC000006258010 569035954 /nfs/dbraw/zinc/03/59/54/569035954.db2.gz XSPHEOPNDQFHPT-HXUWFJFHSA-N -1 0 406.532 5.479 50 30 HKEARM CCCCc1c([O-])c(C#N)c(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)c1=O ZINC000006398039 569046432 /nfs/dbraw/zinc/04/64/32/569046432.db2.gz UDFYQRZEEANNFM-UHFFFAOYSA-N -1 0 413.304 5.731 50 30 HKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000006473916 569058076 /nfs/dbraw/zinc/05/80/76/569058076.db2.gz ABUKUMWSIDVZJQ-INIZCTEOSA-N -1 0 420.437 5.619 50 30 HKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000006473979 557704226 /nfs/dbraw/zinc/70/42/26/557704226.db2.gz ABUKUMWSIDVZJQ-MRXNPFEDSA-N -1 0 420.437 5.619 50 30 HKEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)c1 ZINC000006647531 557711832 /nfs/dbraw/zinc/71/18/32/557711832.db2.gz ASLJLQLIFCWGJE-BUVRLJJBSA-N -1 0 416.506 5.077 50 30 HKEARM CC(C)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000006784535 569120938 /nfs/dbraw/zinc/12/09/38/569120938.db2.gz VCRXTNINWQSGNW-UHFFFAOYSA-N -1 0 400.525 5.309 50 30 HKEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc(F)c2)cc1 ZINC000006813004 557724443 /nfs/dbraw/zinc/72/44/43/557724443.db2.gz BYUCLLPBENDKEN-NRFANRHFSA-N -1 0 405.400 5.056 50 30 HKEARM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000006813183 557724425 /nfs/dbraw/zinc/72/44/25/557724425.db2.gz DMXZAXKAPMKCLS-JOCHJYFZSA-N -1 0 417.892 5.740 50 30 HKEARM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000006813220 557724381 /nfs/dbraw/zinc/72/43/81/557724381.db2.gz DMXZAXKAPMKCLS-QFIPXVFZSA-N -1 0 417.892 5.740 50 30 HKEARM CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000006920382 557729984 /nfs/dbraw/zinc/72/99/84/557729984.db2.gz UTOPWMOLSKOLTQ-UHFFFAOYSA-N -1 0 424.754 10.234 50 30 endogenous,in-man HKEARM CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000006921166 557730045 /nfs/dbraw/zinc/73/00/45/557730045.db2.gz VXZBFBRLRNDJCS-UHFFFAOYSA-N -1 0 410.727 9.843 50 30 endogenous,in-man HKEARM Cc1ccc(COc2ccc(C=Nn3c(=S)[n-]nc3-c3ccccc3)cc2)cc1 ZINC000006922854 569182633 /nfs/dbraw/zinc/18/26/33/569182633.db2.gz HXNTYLHKDGFLMA-BUVRLJJBSA-N -1 0 400.507 5.377 50 30 HKEARM CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1 ZINC000007078596 557734749 /nfs/dbraw/zinc/73/47/49/557734749.db2.gz BYHJTFLBXHTBJF-FYHAJLKWSA-N -1 0 404.466 5.861 50 30 HKEARM CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1 ZINC000007078601 557734737 /nfs/dbraw/zinc/73/47/37/557734737.db2.gz BYHJTFLBXHTBJF-JZCUADNKSA-N -1 0 404.466 5.861 50 30 HKEARM COc1cc(/C=C/c2ccc3c(Cl)cc(Cl)c([O-])c3n2)ccc1OCC#N ZINC000007586902 560635691 /nfs/dbraw/zinc/63/56/91/560635691.db2.gz SJLUFEVAGCYADQ-DUXPYHPUSA-N -1 0 401.249 5.329 50 30 HKEARM Cc1onc(-c2ccccc2)c1C([O-])=C(C#N)c1nc(-c2ccc(F)cc2)cs1 ZINC000007736548 569305040 /nfs/dbraw/zinc/30/50/40/569305040.db2.gz GJPKRZOUXJMZBD-QGZVFWFLSA-N -1 0 403.438 5.403 50 30 HKEARM Cc1onc(-c2ccccc2)c1C([O-])=C(C#N)c1nc(-c2ccc(F)cc2)cs1 ZINC000007736549 526846384 /nfs/dbraw/zinc/84/63/84/526846384.db2.gz GJPKRZOUXJMZBD-KRWDZBQOSA-N -1 0 403.438 5.403 50 30 HKEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1c2ccccc2cc2ccccc21 ZINC000008237834 559032059 /nfs/dbraw/zinc/03/20/59/559032059.db2.gz GMGRBNKNWAMBAZ-MFKUBSTISA-N -1 0 410.502 5.805 50 30 HKEARM CCCCCCCCCCCCNC(=O)c1c([O-])c2ccccc2n(CCC)c1=O ZINC000008386358 557785390 /nfs/dbraw/zinc/78/53/90/557785390.db2.gz DLCLUDRTRMTEFX-UHFFFAOYSA-N -1 0 414.590 5.768 50 30 HKEARM CCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000008397423 557786046 /nfs/dbraw/zinc/78/60/46/557786046.db2.gz PFFGGLBXIIDOSB-XTCLZLMSSA-N -1 0 418.622 7.981 50 30 HKEARM CCCCCCCCCCCCCCCCCC/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000008397429 557786011 /nfs/dbraw/zinc/78/60/11/557786011.db2.gz WUSXLUVIUIVRJX-XTCLZLMSSA-N -1 0 418.622 7.981 50 30 HKEARM O=C(C(N=Nc1ccc(Oc2ccccc2)cc1)=C([O-])c1ccccc1)c1ccccc1 ZINC000008398474 557786364 /nfs/dbraw/zinc/78/63/64/557786364.db2.gz BGMIXOMWOGWEKN-UHFFFAOYSA-N -1 0 420.468 6.013 50 30 HKEARM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000008398700 557786512 /nfs/dbraw/zinc/78/65/12/557786512.db2.gz FVKGHHOBSUPQGH-GZIVZEMBSA-N -1 0 422.190 5.157 50 30 HKEARM COc1cc(C)c(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C(C)C ZINC000008399606 557786562 /nfs/dbraw/zinc/78/65/62/557786562.db2.gz WWDLRUCZNAAYJK-VNSYZNKPSA-N -1 0 424.522 5.059 50 30 HKEARM [O-]c1c2ccccc2sc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000008399851 557786537 /nfs/dbraw/zinc/78/65/37/557786537.db2.gz VEUIHZHKOASJKP-WGOQTCKBSA-N -1 0 422.513 6.177 50 30 HKEARM Cc1ccc2cc(/N=C\c3cc(Br)cc(Br)c3[O-])ccc2n1 ZINC000008426875 557788151 /nfs/dbraw/zinc/78/81/51/557788151.db2.gz GFGGCMAFDJJEQX-UKWGHVSLSA-N -1 0 420.104 5.524 50 30 HKEARM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000008430748 557788262 /nfs/dbraw/zinc/78/82/62/557788262.db2.gz OZFFVCRPSIYPSC-QYQHSDTDSA-N -1 0 423.501 5.029 50 30 HKEARM N#Cc1c(SCc2ccc(C(=O)[O-])cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008448503 569389759 /nfs/dbraw/zinc/38/97/59/569389759.db2.gz ZCALTZJTUHPIBH-UHFFFAOYSA-N -1 0 420.437 5.691 50 30 HKEARM CC[C@@H]1CCc2nc(SCc3ccc(C(=O)[O-])cc3)c(C#N)c(C(F)(F)F)c2C1 ZINC000008451255 569003977 /nfs/dbraw/zinc/00/39/77/569003977.db2.gz BPQNPTIDRDWMJC-GFCCVEGCSA-N -1 0 420.456 5.477 50 30 HKEARM N#Cc1c(SCc2ccc(C(=O)[O-])cc2)nc2c(c1C(F)(F)F)CCCCCC2 ZINC000008451256 569003969 /nfs/dbraw/zinc/00/39/69/569003969.db2.gz YTZAMFKRMIVOST-UHFFFAOYSA-N -1 0 420.456 5.622 50 30 HKEARM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008452234 519976856 /nfs/dbraw/zinc/97/68/56/519976856.db2.gz GTJOFEOXIDDTAL-UHFFFAOYSA-N -1 0 409.577 5.023 50 30 HKEARM FC(F)(F)c1cccc(-c2ccc(C=NNc3nnc4c5ccccc5nc-4[n-]3)o2)c1 ZINC000008452940 557791262 /nfs/dbraw/zinc/79/12/62/557791262.db2.gz GHFCHNVUBDHMHJ-OPEKNORGSA-N -1 0 422.370 5.231 50 30 HKEARM COc1cc(C)c(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1C(C)C ZINC000008454167 557791609 /nfs/dbraw/zinc/79/16/09/557791609.db2.gz COBDLTNNXPVUMY-VNSYZNKPSA-N -1 0 424.522 5.059 50 30 HKEARM C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1[O-] ZINC000008629791 557797568 /nfs/dbraw/zinc/79/75/68/557797568.db2.gz AOFVAJLQPOUSIG-LIMNOBDPSA-N -1 0 422.259 5.428 50 30 HKEARM N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1ccccc1C(=O)[O-] ZINC000008732718 571109066 /nfs/dbraw/zinc/10/90/66/571109066.db2.gz WIGAUKCBQXBEIM-UHFFFAOYSA-N -1 0 422.509 6.278 50 30 HKEARM N#Cc1c(=O)[n-]c(-c2cccc(C(F)(F)F)c2)cc1-c1ccc(Cl)cc1Cl ZINC000008733591 571109390 /nfs/dbraw/zinc/10/93/90/571109390.db2.gz NHKODTRQXZQART-UHFFFAOYSA-N -1 0 409.194 5.906 50 30 HKEARM Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)S2)c(C)c1 ZINC000008780995 571118856 /nfs/dbraw/zinc/11/88/56/571118856.db2.gz PIZVGVHULWZVHV-UDWIEESQSA-N -1 0 418.474 5.153 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 ZINC000008826550 571122252 /nfs/dbraw/zinc/12/22/52/571122252.db2.gz PVYAPOKPHFXQTB-AUEPDCJTSA-N -1 0 411.776 5.652 50 30 HKEARM N#Cc1c(=O)[n-]c(-c2ccc(Cl)c(Cl)c2)cc1-c1ccccc1C(F)(F)F ZINC000008873828 569390729 /nfs/dbraw/zinc/39/07/29/569390729.db2.gz GCCXWKPGVBJQIZ-UHFFFAOYSA-N -1 0 409.194 6.318 50 30 HKEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1[O-] ZINC000008935001 571163656 /nfs/dbraw/zinc/16/36/56/571163656.db2.gz GZDNGCVWQJADJU-AUEPDCJTSA-N -1 0 411.776 5.652 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1[O-] ZINC000008935100 571163679 /nfs/dbraw/zinc/16/36/79/571163679.db2.gz UGHMUSWIVOVFPD-FOKLQQMPSA-N -1 0 423.812 5.521 50 30 HKEARM CCCCCC(/C=N/n1c([O-])nc2c3cc(C)ccc3[nH]c2c1=O)=C\c1ccccc1 ZINC000009011744 571210715 /nfs/dbraw/zinc/21/07/15/571210715.db2.gz IVQKEDUKRIBWSO-JODQWXPZSA-N -1 0 414.509 5.390 50 30 HKEARM CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OCC)cc2)cc1 ZINC000009012329 571210564 /nfs/dbraw/zinc/21/05/64/571210564.db2.gz PCVCXMCUSMHQGE-XQNSMLJCSA-N -1 0 410.543 5.458 50 30 HKEARM CC(=Nc1ccccc1C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000009034268 571213009 /nfs/dbraw/zinc/21/30/09/571213009.db2.gz RZSFWYUFIOUYSE-WYMPLXKRSA-N -1 0 416.428 5.656 50 30 HKEARM O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccc(Br)cc2)c1[O-])CCCC3 ZINC000009065066 571217777 /nfs/dbraw/zinc/21/77/77/571217777.db2.gz RLUQSFRGGIVKNI-UFFVCSGVSA-N -1 0 415.243 5.439 50 30 HKEARM O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc2ccccc2c1[O-] ZINC000009065175 571217827 /nfs/dbraw/zinc/21/78/27/571217827.db2.gz XBSIWIGAUNFYTB-JLHYYAGUSA-N -1 0 419.274 6.464 50 30 HKEARM Cc1ccc2[nH]c3c(nc([O-])n(/N=C/c4c5ccccc5cc5ccccc54)c3=O)c2c1 ZINC000009065687 571217786 /nfs/dbraw/zinc/21/77/86/571217786.db2.gz QBLXSPKHMZXHCP-MZJWZYIUSA-N -1 0 418.456 5.080 50 30 HKEARM Fc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000009087229 559068673 /nfs/dbraw/zinc/06/86/73/559068673.db2.gz MAUORAYWPKPDPC-UFWORHAWSA-N -1 0 411.687 5.045 50 30 HKEARM S=c1[n-]nc(-c2cccc(Cl)c2)n1N=Cc1cccc(OCc2ccccc2)c1 ZINC000009088686 559068811 /nfs/dbraw/zinc/06/88/11/559068811.db2.gz AGBIDDZBDCNEQG-ZVHZXABRSA-N -1 0 420.925 5.722 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2Br)c1 ZINC000009109732 557823936 /nfs/dbraw/zinc/82/39/36/557823936.db2.gz XNLIDNIRIAYQIA-RGVLZGJSSA-N -1 0 417.332 5.040 50 30 HKEARM CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000009111443 571223204 /nfs/dbraw/zinc/22/32/04/571223204.db2.gz GWKQAFMPKNXEIM-WGOQTCKBSA-N -1 0 423.545 5.862 50 30 HKEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)cc1 ZINC000009111617 557824202 /nfs/dbraw/zinc/82/42/02/557824202.db2.gz XQRSZUOSRBDJFL-HZHRSRAPSA-N -1 0 409.559 5.123 50 30 HKEARM O=C([O-])c1cc(-c2ccc(C=NNc3ccc(Br)cc3)o2)ccc1Cl ZINC000009233875 526341583 /nfs/dbraw/zinc/34/15/83/526341583.db2.gz FIFRLSLSCJDTGI-UFFVCSGVSA-N -1 0 419.662 5.507 50 30 HKEARM O=C1c2ccccc2S/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000009234427 557831267 /nfs/dbraw/zinc/83/12/67/557831267.db2.gz WPZUSUPVESNIOU-QPEQYQDCSA-N -1 0 412.102 5.247 50 30 HKEARM O=C([O-])c1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1 ZINC000009262187 526360370 /nfs/dbraw/zinc/36/03/70/526360370.db2.gz WFFSOWXQEFJMPN-KEBDBYFISA-N -1 0 415.199 5.066 50 30 HKEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccccc1OCc1ccc(Cl)cc1 ZINC000009296302 571245893 /nfs/dbraw/zinc/24/58/93/571245893.db2.gz XNGHKHJXDVWXON-ZVHZXABRSA-N -1 0 420.925 5.722 50 30 HKEARM O=C([O-])c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4Cl)NC3=O)o2)c1 ZINC000009296707 526386928 /nfs/dbraw/zinc/38/69/28/526386928.db2.gz PVLOUOKJZHXPQW-WOJGMQOQSA-N -1 0 424.865 5.190 50 30 HKEARM CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000009305565 571246471 /nfs/dbraw/zinc/24/64/71/571246471.db2.gz AEXYKTOTAIISGB-ZUJMPGSOSA-N -1 0 421.305 5.316 50 30 HKEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)c1 ZINC000009311478 524360163 /nfs/dbraw/zinc/36/01/63/524360163.db2.gz AEDDBWXUSGZKDH-UDWIEESQSA-N -1 0 418.474 5.153 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(Br)c2)c1 ZINC000009331666 571248804 /nfs/dbraw/zinc/24/88/04/571248804.db2.gz YTPZALDWOLQMAV-RGVLZGJSSA-N -1 0 417.332 5.040 50 30 HKEARM Fc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000009332229 557837578 /nfs/dbraw/zinc/83/75/78/557837578.db2.gz BUUOPCMLFXPEMX-ZVHZXABRSA-N -1 0 404.470 5.208 50 30 HKEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)c1 ZINC000009332364 571248733 /nfs/dbraw/zinc/24/87/33/571248733.db2.gz UVTFZNFHJVNNHV-MFKUBSTISA-N -1 0 410.502 5.805 50 30 HKEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)c1 ZINC000009332870 559073731 /nfs/dbraw/zinc/07/37/31/559073731.db2.gz ZIFICMXZWLIYKH-WGOQTCKBSA-N -1 0 424.529 6.195 50 30 HKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Br)cc2)c1 ZINC000009360913 557839820 /nfs/dbraw/zinc/83/98/20/557839820.db2.gz DWTYDQIZJMZTHI-RGVLZGJSSA-N -1 0 417.332 5.040 50 30 HKEARM CCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1Cl ZINC000009434868 571258704 /nfs/dbraw/zinc/25/87/04/571258704.db2.gz VKHTXXFOKMHCOM-DNTJNYDQSA-N -1 0 416.102 5.561 50 30 HKEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)S2)cc1 ZINC000009720882 557849172 /nfs/dbraw/zinc/84/91/72/557849172.db2.gz HWOLXASCBSJGFT-DEDYPNTBSA-N -1 0 418.474 5.099 50 30 HKEARM O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cl)cc(Cl)c2[O-])c(C(F)(F)F)c1 ZINC000009721047 571281809 /nfs/dbraw/zinc/28/18/09/571281809.db2.gz JKJJJEOKVBQOAR-GZIVZEMBSA-N -1 0 422.190 5.157 50 30 HKEARM CCc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])c3)nc2c1 ZINC000009762136 524060719 /nfs/dbraw/zinc/06/07/19/524060719.db2.gz JDDDJYZBQYAHAJ-WYMPLXKRSA-N -1 0 421.840 6.075 50 30 HKEARM Cc1cccc(-c2ccc(/C=C3\C(=O)SC(=S)N3CCCCCC(=O)[O-])o2)c1 ZINC000011692956 559186916 /nfs/dbraw/zinc/18/69/16/559186916.db2.gz HWACEYBJUGVJNL-GHRIWEEISA-N -1 0 415.536 5.101 50 30 HKEARM CCCc1cc2c3c(c(=O)oc2c(C(=O)/C=C/c2ccc(OC)cc2)c1[O-])CCCC3 ZINC000011866521 559264234 /nfs/dbraw/zinc/26/42/34/559264234.db2.gz XTPSSCCUJOLMAM-SDNWHVSQSA-N -1 0 418.489 5.235 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000012275845 520898847 /nfs/dbraw/zinc/89/88/47/520898847.db2.gz HFSZMTNKIYFXMH-PLRJNAJWSA-N -1 0 423.929 5.271 50 30 HKEARM O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000012376584 526948146 /nfs/dbraw/zinc/94/81/46/526948146.db2.gz ZOHSMPVHMJHEDJ-QQTULTPQSA-N -1 0 409.276 5.212 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cccc([N+](=O)[O-])c1[O-] ZINC000012384449 558393965 /nfs/dbraw/zinc/39/39/65/558393965.db2.gz SPRQDKSRBFLJJE-QHCPKHFHSA-N -1 0 414.461 5.763 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cccc([N+](=O)[O-])c1[O-] ZINC000012384450 558393941 /nfs/dbraw/zinc/39/39/41/558393941.db2.gz SPRQDKSRBFLJJE-HSZRJFAPSA-N -1 0 414.461 5.763 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc2ccccc21 ZINC000012403884 558397846 /nfs/dbraw/zinc/39/78/46/558397846.db2.gz MKBCWUQQTRBHST-QLYXXIJNSA-N -1 0 411.490 5.154 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cccc(F)c2)c1 ZINC000012428790 558403975 /nfs/dbraw/zinc/40/39/75/558403975.db2.gz CXTXRBVRKRDMMY-OPEKNORGSA-N -1 0 420.318 6.001 50 30 HKEARM Cc1ccc(N2C(SCC(=O)[O-])=N/C(=N\c3cccc(C)c3)C23CCCC3)cc1 ZINC000012447757 558415219 /nfs/dbraw/zinc/41/52/19/558415219.db2.gz GVWNAIOGFQDCOH-FLFQWRMESA-N -1 0 407.539 5.340 50 30 HKEARM O=C([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccc(Br)cc3)o2)c1 ZINC000012469976 568838259 /nfs/dbraw/zinc/83/82/59/568838259.db2.gz UQTSOUPGBGUMHC-FBHDLOMBSA-N -1 0 419.662 5.507 50 30 HKEARM O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000012470003 568838219 /nfs/dbraw/zinc/83/82/19/568838219.db2.gz SLHSJUHMPDOIEN-JHHKTYBCSA-N -1 0 423.494 5.237 50 30 HKEARM O=C([O-])c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000012730208 558457404 /nfs/dbraw/zinc/45/74/04/558457404.db2.gz SAKYBTFUWBZKRG-MONBMGCGSA-N -1 0 400.459 5.193 50 30 HKEARM COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)[O-] ZINC000012797891 558469964 /nfs/dbraw/zinc/46/99/64/558469964.db2.gz MLKOILGLTXRFBD-UKTHLTGXSA-N -1 0 418.514 5.576 50 30 HKEARM Cc1ccc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)[n-]c2=O)cc1 ZINC000012947633 569029224 /nfs/dbraw/zinc/02/92/24/569029224.db2.gz YUQKOOQGIZNXNL-UHFFFAOYSA-N -1 0 410.502 5.384 50 30 HKEARM N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(/C=C/C(=O)[O-])cc1 ZINC000012985874 569405937 /nfs/dbraw/zinc/40/59/37/569405937.db2.gz MLDSKMWAOYRYOU-SDNWHVSQSA-N -1 0 400.459 5.060 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1cccc2ncccc12 ZINC000013125946 558518548 /nfs/dbraw/zinc/51/85/48/558518548.db2.gz YYVFNCNQIMUTPA-AWQFTUOYSA-N -1 0 406.077 5.216 50 30 HKEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/CC23C[C@@H]4CC(C[C@@H](C4)C2)CC3)c1 ZINC000013375924 527326383 /nfs/dbraw/zinc/32/63/83/527326383.db2.gz YFQLMBQMQOSMSL-LOSZLSJKSA-N -1 0 407.308 5.088 50 30 HKEARM O=C1c2ccccc2C(=O)N1c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1[O-] ZINC000013468511 558533531 /nfs/dbraw/zinc/53/35/31/558533531.db2.gz UAGLUMIEGUNUCD-MYKKPKGFSA-N -1 0 411.244 5.250 50 30 HKEARM Cc1[n-]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1N=Nc1ccccc1 ZINC000013469125 558533632 /nfs/dbraw/zinc/53/36/32/558533632.db2.gz DOJBBZQGEUDZIU-OYKKKHCWSA-N -1 0 415.202 5.203 50 30 HKEARM COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000013476213 558618747 /nfs/dbraw/zinc/61/87/47/558618747.db2.gz MWJYAWWWBPCDOW-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(C)c4)nc3c2)c1[O-] ZINC000013476658 558534150 /nfs/dbraw/zinc/53/41/50/558534150.db2.gz LZZOCXRNYVUYKS-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4C)nc3c2)c1[O-] ZINC000013476675 558620196 /nfs/dbraw/zinc/62/01/96/558620196.db2.gz KBSVCPSMYQIVGM-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1[O-] ZINC000013549308 558843281 /nfs/dbraw/zinc/84/32/81/558843281.db2.gz JCYPAOWAGIFTAP-FOKLQQMPSA-N -1 0 423.812 5.521 50 30 HKEARM Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(C)c1[O-] ZINC000013601815 558547792 /nfs/dbraw/zinc/54/77/92/558547792.db2.gz OHKYACABFVEKIS-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1CC ZINC000013774067 558592141 /nfs/dbraw/zinc/59/21/41/558592141.db2.gz WIAUIUONGGPSLB-BUVRLJJBSA-N -1 0 404.539 5.843 50 30 HKEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)S2)c1 ZINC000013800535 558594516 /nfs/dbraw/zinc/59/45/16/558594516.db2.gz QDKRKYALBJMQRU-NDENLUEZSA-N -1 0 418.474 5.153 50 30 HKEARM Cc1ccc(/C(=N\[O-])c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)cc1 ZINC000013801556 558594805 /nfs/dbraw/zinc/59/48/05/558594805.db2.gz PCJYASZOQSTSFI-SOYKGTTHSA-N -1 0 409.441 6.050 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1 ZINC000013881455 558599753 /nfs/dbraw/zinc/59/97/53/558599753.db2.gz PAVGKIZYKWMAKL-OEAKJJBVSA-N -1 0 416.462 5.537 50 30 HKEARM CCOc1ccc(/N=C/c2c([O-])c(C(=O)Nc3ccccc3C)cc3ccccc32)cc1 ZINC000013895322 558600254 /nfs/dbraw/zinc/60/02/54/558600254.db2.gz LEWDVCMVPNZOIM-OGLMXYFKSA-N -1 0 424.500 6.255 50 30 HKEARM Cc1cc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])cc(C)c4[O-])c3)oc2c(C)c1 ZINC000013942242 558604909 /nfs/dbraw/zinc/60/49/09/558604909.db2.gz FGUICYOINZHLQU-BRJLIKDPSA-N -1 0 415.449 6.093 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000014011470 558613575 /nfs/dbraw/zinc/61/35/75/558613575.db2.gz WGZOVOKXNKSZTR-WRANEOQNSA-N -1 0 422.437 5.018 50 30 HKEARM Cc1cc(CSc2[n-]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)no1 ZINC000014076524 559148369 /nfs/dbraw/zinc/14/83/69/559148369.db2.gz CZGWQRFYGWKVOD-UHFFFAOYSA-N -1 0 406.492 5.038 50 30 HKEARM Cc1cccc2c3nnc(NN=Cc4c5ccccc5cc5ccccc54)[n-]c-3nc21 ZINC000015015379 524969149 /nfs/dbraw/zinc/96/91/49/524969149.db2.gz BDUKBHXDUOFMQX-WGARJPEWSA-N -1 0 402.461 5.567 50 30 HKEARM C=CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)c1 ZINC000015082350 519062219 /nfs/dbraw/zinc/06/22/19/519062219.db2.gz MWRCAOCPSKYHLN-QGZVFWFLSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)c1 ZINC000015082351 569004481 /nfs/dbraw/zinc/00/44/81/569004481.db2.gz MWRCAOCPSKYHLN-KRWDZBQOSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(F)cc1 ZINC000015082742 569004386 /nfs/dbraw/zinc/00/43/86/569004386.db2.gz FEHWPMKKWDTRIP-MRXNPFEDSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(F)cc1 ZINC000015082744 519072067 /nfs/dbraw/zinc/07/20/67/519072067.db2.gz FEHWPMKKWDTRIP-INIZCTEOSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1 ZINC000015082755 569004498 /nfs/dbraw/zinc/00/44/98/569004498.db2.gz YNFFSPQIFAEHFL-QGZVFWFLSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1 ZINC000015082757 519045588 /nfs/dbraw/zinc/04/55/88/519045588.db2.gz YNFFSPQIFAEHFL-KRWDZBQOSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccccc1 ZINC000015084775 569004466 /nfs/dbraw/zinc/00/44/66/569004466.db2.gz JMLZQDODQCGOCS-MRXNPFEDSA-N -1 0 405.475 5.152 50 30 HKEARM C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccccc1 ZINC000015084777 569004245 /nfs/dbraw/zinc/00/42/45/569004245.db2.gz JMLZQDODQCGOCS-INIZCTEOSA-N -1 0 405.475 5.152 50 30 HKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1 ZINC000015107107 569004476 /nfs/dbraw/zinc/00/44/76/569004476.db2.gz VXBRJYCESMOVCD-QGZVFWFLSA-N -1 0 405.475 5.152 50 30 HKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1 ZINC000015107110 519045545 /nfs/dbraw/zinc/04/55/45/519045545.db2.gz VXBRJYCESMOVCD-KRWDZBQOSA-N -1 0 405.475 5.152 50 30 HKEARM C=CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c1 ZINC000015107133 569004462 /nfs/dbraw/zinc/00/44/62/569004462.db2.gz UTALNSPICDNKLG-QGZVFWFLSA-N -1 0 405.475 5.152 50 30 HKEARM C=CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c1 ZINC000015107135 519059749 /nfs/dbraw/zinc/05/97/49/519059749.db2.gz UTALNSPICDNKLG-KRWDZBQOSA-N -1 0 405.475 5.152 50 30 HKEARM CCc1ccc2oc(-c3cc(/N=C\c4ccc(Cl)cc4Cl)ccc3[O-])nc2c1 ZINC000015134320 568775105 /nfs/dbraw/zinc/77/51/05/568775105.db2.gz FKCYJNFIZHYLSO-ROTLSHHCSA-N -1 0 411.288 6.820 50 30 HKEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1[O-] ZINC000015135097 568775198 /nfs/dbraw/zinc/77/51/98/568775198.db2.gz UFKKKGAPYMLOML-AUEPDCJTSA-N -1 0 411.776 5.652 50 30 HKEARM CC/C(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\Nc1ccccc1 ZINC000015636999 558747018 /nfs/dbraw/zinc/74/70/18/558747018.db2.gz FVBBJGFBFTZOGC-YXMXGMKXSA-N -1 0 412.489 5.899 50 30 HKEARM CC/C(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\Nc1ccccc1 ZINC000015637001 520183408 /nfs/dbraw/zinc/18/34/08/520183408.db2.gz FVBBJGFBFTZOGC-DPRDIOBOSA-N -1 0 412.489 5.899 50 30 HKEARM O=C1/C(=C\c2cc([N+](=O)[O-])ccc2[O-])S/C(=N/c2ccccc2)N1c1ccccc1 ZINC000015774296 558752280 /nfs/dbraw/zinc/75/22/80/558752280.db2.gz AKWQBVINTNKAKX-XATRHVNRSA-N -1 0 417.446 5.109 50 30 HKEARM O=C([O-])c1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1 ZINC000015932150 558762751 /nfs/dbraw/zinc/76/27/51/558762751.db2.gz JAULBKNWXFXQCL-BRNMAAFJSA-N -1 0 406.507 5.322 50 30 HKEARM CC(=O)Nc1ccc(/N=C/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc32)cc1 ZINC000015962740 569024887 /nfs/dbraw/zinc/02/48/87/569024887.db2.gz MUWJDZHXKYTBCX-JVWAILMASA-N -1 0 423.472 5.507 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000016188907 523674257 /nfs/dbraw/zinc/67/42/57/523674257.db2.gz YWFWPXRSJRHBIC-WRANEOQNSA-N -1 0 422.437 5.018 50 30 HKEARM O=C1c2ccccc2S/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000016524244 569058554 /nfs/dbraw/zinc/05/85/54/569058554.db2.gz KGCDNURBZSYZIO-AWNIVKPZSA-N -1 0 412.102 5.247 50 30 HKEARM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)S2)c1 ZINC000016676141 558798776 /nfs/dbraw/zinc/79/87/76/558798776.db2.gz ZWTVOSBIGJFRBH-NDENLUEZSA-N -1 0 418.474 5.153 50 30 HKEARM Fc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc(OCc2ccccc2)c1 ZINC000017016532 569005126 /nfs/dbraw/zinc/00/51/26/569005126.db2.gz FJMIHJQVMYECOJ-ZVHZXABRSA-N -1 0 404.470 5.208 50 30 HKEARM O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000017028398 569272131 /nfs/dbraw/zinc/27/21/31/569272131.db2.gz AKWQBVINTNKAKX-DJOYVXLESA-N -1 0 417.446 5.109 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C)cc1 ZINC000017088048 569274543 /nfs/dbraw/zinc/27/45/43/569274543.db2.gz ZZRSVDNKCRYOFK-MSOLQXFVSA-N -1 0 408.523 5.289 50 30 HKEARM Cc1sc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C)cc1 ZINC000017088049 569273292 /nfs/dbraw/zinc/27/32/92/569273292.db2.gz ZZRSVDNKCRYOFK-ROUUACIJSA-N -1 0 408.523 5.289 50 30 HKEARM Cc1sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(C)cc1 ZINC000017088050 569274490 /nfs/dbraw/zinc/27/44/90/569274490.db2.gz ZZRSVDNKCRYOFK-QZTJIDSGSA-N -1 0 408.523 5.289 50 30 HKEARM Cc1sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(C)cc1 ZINC000017088051 569273736 /nfs/dbraw/zinc/27/37/36/569273736.db2.gz ZZRSVDNKCRYOFK-ZWKOTPCHSA-N -1 0 408.523 5.289 50 30 HKEARM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000017089130 558817731 /nfs/dbraw/zinc/81/77/31/558817731.db2.gz YIDJICQPKNCBCG-KOEQRZSOSA-N -1 0 412.449 5.190 50 30 HKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)[C@@H](C(=O)[O-])C1 ZINC000017090087 569273513 /nfs/dbraw/zinc/27/35/13/569273513.db2.gz NUZJEQWIZIHZSO-XIRDDKMYSA-N -1 0 414.571 5.156 50 30 HKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)[C@@H](C(=O)[O-])C1 ZINC000017090089 569273295 /nfs/dbraw/zinc/27/32/95/569273295.db2.gz NUZJEQWIZIHZSO-PVAVHDDUSA-N -1 0 414.571 5.156 50 30 HKEARM N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000017093474 569274368 /nfs/dbraw/zinc/27/43/68/569274368.db2.gz UYBMCKFDDZONEQ-QWHCGFSZSA-N -1 0 423.321 5.423 50 30 HKEARM N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000017093475 569274247 /nfs/dbraw/zinc/27/42/47/569274247.db2.gz UYBMCKFDDZONEQ-STQMWFEESA-N -1 0 423.321 5.423 50 30 HKEARM N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000017093476 569274105 /nfs/dbraw/zinc/27/41/05/569274105.db2.gz UYBMCKFDDZONEQ-CHWSQXEVSA-N -1 0 423.321 5.423 50 30 HKEARM N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000017093477 569273778 /nfs/dbraw/zinc/27/37/78/569273778.db2.gz UYBMCKFDDZONEQ-OLZOCXBDSA-N -1 0 423.321 5.423 50 30 HKEARM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017094041 558822317 /nfs/dbraw/zinc/82/23/17/558822317.db2.gz DYWVOTBVSGBORE-YZSQISJMSA-N -1 0 424.529 5.891 50 30 HKEARM O=C([O-])c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 ZINC000017150165 558824257 /nfs/dbraw/zinc/82/42/57/558824257.db2.gz VPTHCXJRSMEIHA-OYKKKHCWSA-N -1 0 410.539 5.138 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@@]21C ZINC000017173111 569030524 /nfs/dbraw/zinc/03/05/24/569030524.db2.gz YLFAUVCVKUBIFC-PKLMQJGASA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@@]21C ZINC000017173115 569030477 /nfs/dbraw/zinc/03/04/77/569030477.db2.gz PPBLYMALQBCVFW-BOSJGRNASA-N -1 0 402.619 6.518 50 30 HKEARM Cc1ccc2nc(-c3ccc(/N=C/c4cc(Br)ccc4O)cc3[O-])oc2c1 ZINC000017201706 558825699 /nfs/dbraw/zinc/82/56/99/558825699.db2.gz LTSUKKPIHUMEGG-FOKLQQMPSA-N -1 0 423.266 5.728 50 30 HKEARM Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N\c2ccccc2Cl)c1[O-] ZINC000017241934 558826071 /nfs/dbraw/zinc/82/60/71/558826071.db2.gz QUNIAGQZWWNOOV-DICXZTSXSA-N -1 0 414.892 6.510 50 30 HKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccnc2)c1=O ZINC000018030340 560772383 /nfs/dbraw/zinc/77/23/83/560772383.db2.gz VJCRYCPEWWTESB-UHFFFAOYSA-N -1 0 407.514 5.105 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018033658 560772923 /nfs/dbraw/zinc/77/29/23/560772923.db2.gz PGOFXCMLMHGXNF-IBGZPJMESA-N -1 0 416.433 5.078 50 30 HKEARM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000018099063 518472706 /nfs/dbraw/zinc/47/27/06/518472706.db2.gz RUFMUENJESORJD-WYMPLXKRSA-N -1 0 416.428 5.656 50 30 HKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccn2)c1=O ZINC000018099625 560775641 /nfs/dbraw/zinc/77/56/41/560775641.db2.gz OITRELBDKAVYGX-UHFFFAOYSA-N -1 0 407.514 5.105 50 30 HKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccnc2)c1=O ZINC000018100951 560775548 /nfs/dbraw/zinc/77/55/48/560775548.db2.gz OIBHRPBJOVDSRU-UHFFFAOYSA-N -1 0 421.541 5.495 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018116121 560776178 /nfs/dbraw/zinc/77/61/78/560776178.db2.gz PGOFXCMLMHGXNF-LJQANCHMSA-N -1 0 416.433 5.078 50 30 HKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccn2)c1=O ZINC000018129468 560779253 /nfs/dbraw/zinc/77/92/53/560779253.db2.gz DCNGQIXRXIHDEC-UHFFFAOYSA-N -1 0 421.541 5.495 50 30 HKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccncc2)c1=O ZINC000018145018 560779863 /nfs/dbraw/zinc/77/98/63/560779863.db2.gz PMHJKGPXWRIIGH-UHFFFAOYSA-N -1 0 407.514 5.105 50 30 HKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccncc2)c1=O ZINC000018155355 560780317 /nfs/dbraw/zinc/78/03/17/560780317.db2.gz YFGSQKLSCWBZLJ-UHFFFAOYSA-N -1 0 421.541 5.495 50 30 HKEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000018191864 560782032 /nfs/dbraw/zinc/78/20/32/560782032.db2.gz PXBGKWPSBMNYHL-ROMGYVFFSA-N -1 0 402.885 5.193 50 30 HKEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=NNc1ccc(Cl)cc1)c1ccccc1 ZINC000018191900 560782025 /nfs/dbraw/zinc/78/20/25/560782025.db2.gz MTUWTTZVXXCAJJ-XTCLZLMSSA-N -1 0 402.885 5.404 50 30 HKEARM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)c1 ZINC000018192174 560782020 /nfs/dbraw/zinc/78/20/20/560782020.db2.gz TVCGEWCZJMRSLF-OAQYLSRUSA-N -1 0 419.864 5.132 50 30 HKEARM C=CCc1cccc([C@@H]2CC(c3c([O-])cc(C)oc3=O)=Nc3ccccc3S2)c1O ZINC000018208496 560784392 /nfs/dbraw/zinc/78/43/92/560784392.db2.gz LWQZPGDPEFRSMA-NRFANRHFSA-N -1 0 419.502 5.446 50 30 biogenic HKEARM CC(=Nc1cc(Cl)ccc1Cl)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000018250795 560785473 /nfs/dbraw/zinc/78/54/73/560785473.db2.gz FXYULEVHXWKVPR-UFFVCSGVSA-N -1 0 405.241 5.242 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000019607902 569425060 /nfs/dbraw/zinc/42/50/60/569425060.db2.gz AMNYUGWWLFORJA-XMMPIXPASA-N -1 0 414.461 5.763 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000019607904 569424944 /nfs/dbraw/zinc/42/49/44/569424944.db2.gz AMNYUGWWLFORJA-DEOSSOPVSA-N -1 0 414.461 5.763 50 30 HKEARM C[C@@H](/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000019720650 558258937 /nfs/dbraw/zinc/25/89/37/558258937.db2.gz XQLGGNDZRGTHSF-NKUOKMDWSA-N -1 0 407.308 5.087 50 30 HKEARM C[C@H](/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000019720651 558258925 /nfs/dbraw/zinc/25/89/25/558258925.db2.gz XQLGGNDZRGTHSF-YLBGMSACSA-N -1 0 407.308 5.087 50 30 HKEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1 ZINC000020058035 558328934 /nfs/dbraw/zinc/32/89/34/558328934.db2.gz BZSADSRKPIFMKK-FBCYGCLPSA-N -1 0 409.254 5.177 50 30 HKEARM Cc1ccc(-c2cc(/N=C/c3cc(Cl)cc(Cl)c3[O-])n(-c3ccccc3)n2)cc1 ZINC000020074770 568587596 /nfs/dbraw/zinc/58/75/96/568587596.db2.gz OQLCDTKNSRIXCQ-VULFUBBASA-N -1 0 422.315 6.611 50 30 HKEARM CC[C@@]1(C)Cc2c(sc(/N=C/c3ccc(Br)cc3)c2C(=O)[O-])CO1 ZINC000020100212 558331876 /nfs/dbraw/zinc/33/18/76/558331876.db2.gz VIJDRVLJUNWOON-VTTDFXIBSA-N -1 0 408.317 5.201 50 30 HKEARM CC[C@]1(C)Cc2c(sc(/N=C/c3ccc(Br)cc3)c2C(=O)[O-])CO1 ZINC000020100214 558331865 /nfs/dbraw/zinc/33/18/65/558331865.db2.gz VIJDRVLJUNWOON-DZZWEGAPSA-N -1 0 408.317 5.201 50 30 HKEARM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000020611295 525353607 /nfs/dbraw/zinc/35/36/07/525353607.db2.gz JCAPIYBZNRMVCD-LSERQEFPSA-N -1 0 424.585 6.521 50 30 biogenic HKEARM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000020611297 525353722 /nfs/dbraw/zinc/35/37/22/525353722.db2.gz JCAPIYBZNRMVCD-PJIUMJJMSA-N -1 0 424.585 6.521 50 30 biogenic HKEARM [O-]c1c(Cl)cc(Cl)c2ccc(NN=Cc3ccc(OC(F)(F)F)cc3)nc12 ZINC000020615620 526323574 /nfs/dbraw/zinc/32/35/74/526323574.db2.gz UYTKLJKLFLMMIF-LIMNOBDPSA-N -1 0 416.186 5.592 50 30 HKEARM [O-]c1c(Cl)cc(Cl)c2ccc(NN=Cc3cc(Br)cs3)nc12 ZINC000020615636 526324116 /nfs/dbraw/zinc/32/41/16/526324116.db2.gz QNAJVKAABMAMMQ-BLLMUTORSA-N -1 0 417.115 5.517 50 30 HKEARM [O-]c1c(Cl)cc(Cl)c2ccc(NN=Cc3ccc(Br)s3)nc12 ZINC000020615641 526324130 /nfs/dbraw/zinc/32/41/30/526324130.db2.gz FIWDHVWOPGWCAW-NGYBGAFCSA-N -1 0 417.115 5.517 50 30 HKEARM [O-]c1c(Cl)cc(Cl)c2ccc(NN=Cc3cccc(Oc4ccccc4)c3)nc12 ZINC000020615647 526324485 /nfs/dbraw/zinc/32/44/85/526324485.db2.gz HGHGURVCUCUWQZ-DHRITJCHSA-N -1 0 424.287 6.486 50 30 HKEARM COc1cccc(OC)c1/C([O-])=N/c1c(=O)oc2ccccc2c1NC1CCCCC1 ZINC000021155968 526213893 /nfs/dbraw/zinc/21/38/93/526213893.db2.gz LGRNEIJWCMDBMT-UHFFFAOYSA-N -1 0 422.481 5.191 50 30 HKEARM Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000025586182 527002833 /nfs/dbraw/zinc/00/28/33/527002833.db2.gz MKVSQBBGWDBCIP-UXBLZVDNSA-N -1 0 424.438 5.216 50 30 HKEARM Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2cccc(C)c2)cc1 ZINC000026966894 525650141 /nfs/dbraw/zinc/65/01/41/525650141.db2.gz FUPFJIVECWUOCE-RWEWTDSWSA-N -1 0 414.534 5.266 50 30 HKEARM C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c3[nH]c(=O)cc2[O-])cc1 ZINC000027021325 519007573 /nfs/dbraw/zinc/00/75/73/519007573.db2.gz RAUHEPXKXUNWDW-UHFFFAOYSA-N -1 0 418.396 5.094 50 30 HKEARM CCOc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])ccc3o2)cc1 ZINC000027470478 520821999 /nfs/dbraw/zinc/82/19/99/520821999.db2.gz NHYUFVNPTGEABR-YDZHTSKRSA-N -1 0 403.394 5.258 50 30 HKEARM CC12C[C@H]3C[C@@H](C1)CC(C/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])(C3)C2 ZINC000027470728 520790183 /nfs/dbraw/zinc/79/01/83/520790183.db2.gz OSCBDNZTQBOVGO-DIAKJWDESA-N -1 0 407.308 5.088 50 30 HKEARM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1[O-] ZINC000027519578 527331497 /nfs/dbraw/zinc/33/14/97/527331497.db2.gz OOBJALPOYRZLGR-OGLMXYFKSA-N -1 0 420.468 6.213 50 30 HKEARM Cc1ccc(-c2nc3ccccc3s2)cc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000027519655 525825176 /nfs/dbraw/zinc/82/51/76/525825176.db2.gz MYTVXJFVIRSVGE-FOKLQQMPSA-N -1 0 423.881 6.290 50 30 HKEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)S2)c1 ZINC000027520692 524360485 /nfs/dbraw/zinc/36/04/85/524360485.db2.gz XFPSUKMACQYYGZ-NDENLUEZSA-N -1 0 418.474 5.153 50 30 HKEARM COc1ccccc1N/C([O-])=N/c1c(=O)oc2ccccc2c1NC1CCCCC1 ZINC000028048637 524534236 /nfs/dbraw/zinc/53/42/36/524534236.db2.gz FDNYNDGMNHGJLI-UHFFFAOYSA-N -1 0 407.470 5.204 50 30 HKEARM CCc1ccc(N/C([O-])=N/c2c(=O)oc3ccccc3c2NC2CCCCC2)cc1 ZINC000028048650 523961711 /nfs/dbraw/zinc/96/17/11/523961711.db2.gz IJZYJZFDPIGYIR-UHFFFAOYSA-N -1 0 405.498 5.758 50 30 HKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C\c3ccccc3)S/C2=N/c2ccccc2)cc1 ZINC000030904694 526365000 /nfs/dbraw/zinc/36/50/00/526365000.db2.gz YXQHLPWBCQECAW-KWZOLKRCSA-N -1 0 414.486 5.189 50 30 HKEARM CCOc1cc(C=NNc2ccccc2C(=O)[O-])ccc1OCc1ccccc1C ZINC000031798703 520647457 /nfs/dbraw/zinc/64/74/57/520647457.db2.gz LODYDLRRJBAVAT-MYYYXRDXSA-N -1 0 404.466 5.117 50 30 HKEARM O=[N+]([O-])c1cc(CN=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1[O-] ZINC000031854546 527326951 /nfs/dbraw/zinc/32/69/51/527326951.db2.gz CZJZKZYKRBNHAF-GXHLCREISA-N -1 0 409.254 5.177 50 30 HKEARM O=C([O-])c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4Cl)NC3=O)o2)c1 ZINC000033153004 526387069 /nfs/dbraw/zinc/38/70/69/526387069.db2.gz PVLOUOKJZHXPQW-WQRHYEAKSA-N -1 0 424.865 5.190 50 30 HKEARM CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)[O-])cc3)ccc21 ZINC000034023910 569027772 /nfs/dbraw/zinc/02/77/72/569027772.db2.gz YCADIXLLWMXYKW-CMDGGOBGSA-N -1 0 404.509 6.672 50 30 in-vitro HKEARM C[C@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)[O-])c1ccc(F)c2ccccc21 ZINC000034230994 560590628 /nfs/dbraw/zinc/59/06/28/560590628.db2.gz MTDIMKNAJUQTIO-HNNXBMFYSA-N -1 0 404.441 5.000 50 30 in-vitro HKEARM C[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)[O-])c1ccc(F)c2ccccc21 ZINC000034230995 560590672 /nfs/dbraw/zinc/59/06/72/560590672.db2.gz MTDIMKNAJUQTIO-OAHLLOKOSA-N -1 0 404.441 5.000 50 30 in-vitro HKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)[C@H](C(=O)[O-])C1 ZINC000035898108 569065163 /nfs/dbraw/zinc/06/51/63/569065163.db2.gz NUZJEQWIZIHZSO-HYVNUMGLSA-N -1 0 414.571 5.156 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036048432 520271691 /nfs/dbraw/zinc/27/16/91/520271691.db2.gz BCDZMDMNRIESLS-DEOSSOPVSA-N -1 0 414.461 5.763 50 30 HKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036048434 520269491 /nfs/dbraw/zinc/26/94/91/520269491.db2.gz BCDZMDMNRIESLS-XMMPIXPASA-N -1 0 414.461 5.763 50 30 HKEARM Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1[O-] ZINC000036108001 525555646 /nfs/dbraw/zinc/55/56/46/525555646.db2.gz BUIXOHZRDUAUAS-FOKLQQMPSA-N -1 0 407.813 5.821 50 30 HKEARM C=CCCCCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000036914703 518699909 /nfs/dbraw/zinc/69/99/09/518699909.db2.gz MADFVGMQNXRFAF-AREMUKBSSA-N -1 0 421.537 5.895 50 30 in-vitro HKEARM C=CCCCCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000036914706 518699683 /nfs/dbraw/zinc/69/96/83/518699683.db2.gz MADFVGMQNXRFAF-SANMLTNESA-N -1 0 421.537 5.895 50 30 in-vitro HKEARM N#CC(=C([O-])c1ccc(-c2nc3ccccc3s2)o1)c1ccc(C(F)(F)F)cn1 ZINC000040089631 571159679 /nfs/dbraw/zinc/15/96/79/571159679.db2.gz VRPIQDVBHUUNFK-LBPRGKRZSA-N -1 0 413.380 5.460 50 30 HKEARM N#CC(=C([O-])c1ccc(-c2nc3ccccc3s2)o1)c1ccc(C(F)(F)F)cn1 ZINC000040089632 526493724 /nfs/dbraw/zinc/49/37/24/526493724.db2.gz VRPIQDVBHUUNFK-GFCCVEGCSA-N -1 0 413.380 5.460 50 30 HKEARM CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CO[P@](=O)([O-])O1 ZINC000040164587 571757117 /nfs/dbraw/zinc/75/71/17/571757117.db2.gz ZUUIRLHAEZAVCP-GDCKJWNLSA-N -1 0 418.511 6.083 50 30 endogenous,in-man HKEARM CCCCCCCCCCCCc1ccc(S(=O)(=O)[N-]c2nncs2)cc1 ZINC000049757540 558850962 /nfs/dbraw/zinc/85/09/62/558850962.db2.gz BYWWNRBKPCPJMG-UHFFFAOYSA-N -1 0 409.621 5.802 50 30 in-vitro HKEARM N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl ZINC000058583489 568926154 /nfs/dbraw/zinc/92/61/54/568926154.db2.gz XNULRSOGWPFPBL-REWPJTCUSA-N -1 0 419.912 5.255 50 30 investigational HKEARM CCCCCCCC[C@H](Oc1ccc2c(c1)occ(-c1ccccc1)c2=O)C(=O)[O-] ZINC000059268485 568948388 /nfs/dbraw/zinc/94/83/88/568948388.db2.gz YNMWHTJDIIHECY-QFIPXVFZSA-N -1 0 408.494 6.043 50 30 HKEARM CCCCCCCC[C@@H](Oc1ccc2c(c1)occ(-c1ccccc1)c2=O)C(=O)[O-] ZINC000059268486 568948422 /nfs/dbraw/zinc/94/84/22/568948422.db2.gz YNMWHTJDIIHECY-JOCHJYFZSA-N -1 0 408.494 6.043 50 30 HKEARM Cc1cc(C([O-])=C(C#N)c2ncc(C(F)(F)F)cc2Cl)c(C)n1-c1cccnc1 ZINC000059369229 558934649 /nfs/dbraw/zinc/93/46/49/558934649.db2.gz ZWBUBTICCQQSCD-INIZCTEOSA-N -1 0 418.806 5.046 50 30 HKEARM Cc1cc(C([O-])=C(C#N)c2ncc(C(F)(F)F)cc2Cl)c(C)n1-c1cccnc1 ZINC000059369230 558934596 /nfs/dbraw/zinc/93/45/96/558934596.db2.gz ZWBUBTICCQQSCD-MRXNPFEDSA-N -1 0 418.806 5.046 50 30 HKEARM N#Cc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1 ZINC000064795835 569096414 /nfs/dbraw/zinc/09/64/14/569096414.db2.gz VFPJRDPIYJEDJL-HNNXBMFYSA-N -1 0 408.866 5.112 50 30 HKEARM N#Cc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1 ZINC000064795837 569096387 /nfs/dbraw/zinc/09/63/87/569096387.db2.gz VFPJRDPIYJEDJL-OAHLLOKOSA-N -1 0 408.866 5.112 50 30 HKEARM C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(C)cc1 ZINC000064795916 569096432 /nfs/dbraw/zinc/09/64/32/569096432.db2.gz SOWQCEZRVHWZLL-KRWDZBQOSA-N -1 0 419.502 5.461 50 30 HKEARM C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(C)cc1 ZINC000064795918 519074746 /nfs/dbraw/zinc/07/47/46/519074746.db2.gz SOWQCEZRVHWZLL-QGZVFWFLSA-N -1 0 419.502 5.461 50 30 HKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1 ZINC000064795982 569096375 /nfs/dbraw/zinc/09/63/75/569096375.db2.gz UEGMRXAMENDHHD-SFHVURJKSA-N -1 0 419.502 5.461 50 30 HKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1 ZINC000064795987 569096402 /nfs/dbraw/zinc/09/64/02/569096402.db2.gz UEGMRXAMENDHHD-GOSISDBHSA-N -1 0 419.502 5.461 50 30 HKEARM C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1cccc(F)c1 ZINC000064797302 569096455 /nfs/dbraw/zinc/09/64/55/569096455.db2.gz KBIKVONHSODLII-INIZCTEOSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1cccc(F)c1 ZINC000064797304 569096581 /nfs/dbraw/zinc/09/65/81/569096581.db2.gz KBIKVONHSODLII-MRXNPFEDSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1 ZINC000064797359 569096578 /nfs/dbraw/zinc/09/65/78/569096578.db2.gz XHCDVLLDDDNQEA-KRWDZBQOSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1 ZINC000064797361 569096598 /nfs/dbraw/zinc/09/65/98/569096598.db2.gz XHCDVLLDDDNQEA-QGZVFWFLSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)c1 ZINC000064797718 519060831 /nfs/dbraw/zinc/06/08/31/519060831.db2.gz FEFSGWFPIVDONZ-KRWDZBQOSA-N -1 0 423.465 5.291 50 30 HKEARM C=CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)c1 ZINC000064797722 569096559 /nfs/dbraw/zinc/09/65/59/569096559.db2.gz FEFSGWFPIVDONZ-QGZVFWFLSA-N -1 0 423.465 5.291 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000068734907 558864782 /nfs/dbraw/zinc/86/47/82/558864782.db2.gz WGZOVOKXNKSZTR-QLIPUSLZSA-N -1 0 422.437 5.018 50 30 HKEARM C[C@]12CCC(=O)C=C1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000071770715 525343508 /nfs/dbraw/zinc/34/35/08/525343508.db2.gz IVYSNDBEBYMKQO-BNWLRDKWSA-N -1 0 424.625 6.726 50 30 HKEARM CCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000071788194 558911983 /nfs/dbraw/zinc/91/19/83/558911983.db2.gz LSMLSLHVRMSYPT-QHCPKHFHSA-N -1 0 409.526 5.729 50 30 HKEARM N#CC(=C([O-])c1cc(-c2ccccc2Cl)on1)c1nc2cc(Cl)ccc2s1 ZINC000071810553 571301798 /nfs/dbraw/zinc/30/17/98/571301798.db2.gz JFDHDXGVYHBKMU-GFCCVEGCSA-N -1 0 414.273 5.748 50 30 HKEARM N#CC(=C([O-])c1cc(-c2ccccc2Cl)on1)c1nc2cc(Cl)ccc2s1 ZINC000071810554 571301841 /nfs/dbraw/zinc/30/18/41/571301841.db2.gz JFDHDXGVYHBKMU-LBPRGKRZSA-N -1 0 414.273 5.748 50 30 HKEARM CCc1nc(C(C#N)=C([O-])c2sc3nc(C(F)(F)F)ccc3c2C)sc1C ZINC000071820776 569254554 /nfs/dbraw/zinc/25/45/54/569254554.db2.gz WFNATYSQLHBDPH-NSHDSACASA-N -1 0 409.458 5.441 50 30 HKEARM CCc1nc(C(C#N)=C([O-])c2sc3nc(C(F)(F)F)ccc3c2C)sc1C ZINC000071820777 569254542 /nfs/dbraw/zinc/25/45/42/569254542.db2.gz WFNATYSQLHBDPH-LLVKDONJSA-N -1 0 409.458 5.441 50 30 HKEARM C=CCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000072233141 558809232 /nfs/dbraw/zinc/80/92/32/558809232.db2.gz KXYYRDGOGQGGED-QHCPKHFHSA-N -1 0 407.510 5.505 50 30 HKEARM CCCCCCCCCCCCCCCCOc1ccc(/C=C\C(=O)[O-])cc1OC ZINC000077994779 569013072 /nfs/dbraw/zinc/01/30/72/569013072.db2.gz UBAKCMMAJPBTQN-ZZEZOPTASA-N -1 0 418.618 7.653 50 30 HKEARM CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1OC ZINC000077994781 569013070 /nfs/dbraw/zinc/01/30/70/569013070.db2.gz UBAKCMMAJPBTQN-CZIZESTLSA-N -1 0 418.618 7.653 50 30 HKEARM CCCCCCCCCCCCCCCCC/C=C\C[C@@](O)(C(=O)[O-])C(F)(F)F ZINC000078220143 559011905 /nfs/dbraw/zinc/01/19/05/559011905.db2.gz SVSQSAFDDRXMSW-QIEZACGCSA-N -1 0 422.572 7.572 50 30 HKEARM CCCCCCCCCCCCCCCCC/C=C/C[C@@](O)(C(=O)[O-])C(F)(F)F ZINC000078220144 559011944 /nfs/dbraw/zinc/01/19/44/559011944.db2.gz SVSQSAFDDRXMSW-ZSVKVYQISA-N -1 0 422.572 7.572 50 30 HKEARM CCCCCCCCCCCCCCCCC/C=C\C[C@](O)(C(=O)[O-])C(F)(F)F ZINC000078220145 519990121 /nfs/dbraw/zinc/99/01/21/519990121.db2.gz SVSQSAFDDRXMSW-OEAGWNGGSA-N -1 0 422.572 7.572 50 30 HKEARM CCCCCCCCCCCCCCCCC/C=C/C[C@](O)(C(=O)[O-])C(F)(F)F ZINC000078220146 559011931 /nfs/dbraw/zinc/01/19/31/559011931.db2.gz SVSQSAFDDRXMSW-WUKBZCGHSA-N -1 0 422.572 7.572 50 30 HKEARM CCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)[O-])cc1 ZINC000078740400 569013065 /nfs/dbraw/zinc/01/30/65/569013065.db2.gz BRMMZHMCLLQENR-UHFFFAOYSA-N -1 0 404.635 7.954 50 30 HKEARM CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000079160316 559016420 /nfs/dbraw/zinc/01/64/20/559016420.db2.gz YYVROSORTWPXTN-UHFFFAOYSA-N -1 0 410.620 6.640 50 30 HKEARM O=C([O-])CSc1c2ccc(C(=O)NC3CCCCCC3)cc2nc2c1CCCC2 ZINC000082067978 568819969 /nfs/dbraw/zinc/81/99/69/568819969.db2.gz HTARCKUJEDZNKM-UHFFFAOYSA-N -1 0 412.555 5.318 50 30 HKEARM CCCCCCCCCCCCCCCCOc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000082110892 569013052 /nfs/dbraw/zinc/01/30/52/569013052.db2.gz WFZONRGQXORMQG-UHFFFAOYSA-N -1 0 407.551 7.153 50 30 HKEARM CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000082185225 569013068 /nfs/dbraw/zinc/01/30/68/569013068.db2.gz HMXSDWGWAMLOJQ-UHFFFAOYSA-N -1 0 403.607 7.585 50 30 HKEARM O=C1Nc2ccccc2[C@@H]1Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000083333850 559051993 /nfs/dbraw/zinc/05/19/93/559051993.db2.gz SHQKYUAAGDCTNR-SAMQYFKISA-N -1 0 411.288 5.728 50 30 HKEARM Cc1c2ccc(C(F)(F)F)nc2sc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000084068067 568935395 /nfs/dbraw/zinc/93/53/95/568935395.db2.gz JLNQEMYFQBSOAY-LLVKDONJSA-N -1 0 401.369 5.255 50 30 HKEARM Cc1c2ccc(C(F)(F)F)nc2sc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000084068068 568935421 /nfs/dbraw/zinc/93/54/21/568935421.db2.gz JLNQEMYFQBSOAY-NSHDSACASA-N -1 0 401.369 5.255 50 30 HKEARM N#CC(=C([O-])c1sc2cc(C(F)(F)F)ccc2c1Cl)c1nc2ccccc2[nH]1 ZINC000084583255 568951512 /nfs/dbraw/zinc/95/15/12/568951512.db2.gz RAQTZOIZUGXPPY-NSHDSACASA-N -1 0 419.815 5.940 50 30 HKEARM N#CC(=C([O-])c1sc2cc(C(F)(F)F)ccc2c1Cl)c1nc2ccccc2[nH]1 ZINC000084583257 568951490 /nfs/dbraw/zinc/95/14/90/568951490.db2.gz RAQTZOIZUGXPPY-LLVKDONJSA-N -1 0 419.815 5.940 50 30 HKEARM C=CCCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000085221256 569062870 /nfs/dbraw/zinc/06/28/70/569062870.db2.gz KXYYRDGOGQGGED-HSZRJFAPSA-N -1 0 407.510 5.505 50 30 HKEARM Cc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1Cl ZINC000086040462 525968970 /nfs/dbraw/zinc/96/89/70/525968970.db2.gz VRAKEYOBIXUYIH-CNHKJKLMSA-N -1 0 403.501 5.630 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1cc(Cl)ccc1Cl ZINC000086040682 559058396 /nfs/dbraw/zinc/05/83/96/559058396.db2.gz XCDUZVKYOVVIMM-NGYBGAFCSA-N -1 0 423.919 5.975 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000086040686 526323194 /nfs/dbraw/zinc/32/31/94/526323194.db2.gz ICGLTAIUFHRTBT-NGYBGAFCSA-N -1 0 423.919 5.975 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000086040689 559058390 /nfs/dbraw/zinc/05/83/90/559058390.db2.gz ZYYZMKSZEIQBQC-NGYBGAFCSA-N -1 0 423.919 5.975 50 30 HKEARM CCc1nc(C(C#N)=C([O-])c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C ZINC000095367724 568602328 /nfs/dbraw/zinc/60/23/28/568602328.db2.gz ANYWAWCYKJYPHB-NSHDSACASA-N -1 0 420.321 5.774 50 30 HKEARM CCc1nc(C(C#N)=C([O-])c2c(C)onc2-c2c(Cl)cccc2Cl)sc1C ZINC000095367726 568602269 /nfs/dbraw/zinc/60/22/69/568602269.db2.gz ANYWAWCYKJYPHB-LLVKDONJSA-N -1 0 420.321 5.774 50 30 HKEARM CCCCCCCCCCCCSC(=S)[N-]c1ccc(Cl)c(Cl)c1 ZINC000095723008 559088239 /nfs/dbraw/zinc/08/82/39/559088239.db2.gz LVVDZUFMZJWFMN-UHFFFAOYSA-N -1 0 406.488 8.344 50 30 HKEARM CCCCCCCCCCCCSC(=S)[N-]c1cc(Cl)ccc1Cl ZINC000095723020 559088248 /nfs/dbraw/zinc/08/82/48/559088248.db2.gz HOAWYQYFKUUCSH-UHFFFAOYSA-N -1 0 406.488 8.344 50 30 HKEARM CN(C)c1cc(C([O-])=C(C#N)c2nc3cc(Cl)ccc3s2)c2ccccc2n1 ZINC000095942845 568662555 /nfs/dbraw/zinc/66/25/55/568662555.db2.gz NGUDNUPMNUZNKR-OAHLLOKOSA-N -1 0 406.898 5.054 50 30 HKEARM CN(C)c1cc(C([O-])=C(C#N)c2nc3cc(Cl)ccc3s2)c2ccccc2n1 ZINC000095942846 568662540 /nfs/dbraw/zinc/66/25/40/568662540.db2.gz NGUDNUPMNUZNKR-HNNXBMFYSA-N -1 0 406.898 5.054 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(ccc3c4ccccc4ccc23)c1 ZINC000096425648 559110192 /nfs/dbraw/zinc/11/01/92/559110192.db2.gz AXZFIFAFQZAUAT-CCVNUDIWSA-N -1 0 416.307 7.909 50 30 HKEARM CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000096609284 518476244 /nfs/dbraw/zinc/47/62/44/518476244.db2.gz ABVYNOWFMXCSBQ-BUVRLJJBSA-N -1 0 402.475 5.409 50 30 HKEARM COc1ccc(C(=O)/C=C\c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)[O-] ZINC000096867707 523543863 /nfs/dbraw/zinc/54/38/63/523543863.db2.gz MLKOILGLTXRFBD-LCYFTJDESA-N -1 0 418.514 5.576 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000097464867 559118850 /nfs/dbraw/zinc/11/88/50/559118850.db2.gz ZUKPTIXROMTLIL-QLIPUSLZSA-N -1 0 422.437 5.018 50 30 HKEARM CCCCCCCc1ccc(-c2cc(C(=O)[O-])c3c(Br)cccc3n2)o1 ZINC000097944417 558951192 /nfs/dbraw/zinc/95/11/92/558951192.db2.gz URXOWIWTLDQSNP-UHFFFAOYSA-N -1 0 416.315 6.468 50 30 HKEARM O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000097944590 558951189 /nfs/dbraw/zinc/95/11/89/558951189.db2.gz LVRWTPXFKPFLOT-UHFFFAOYSA-N -1 0 419.646 5.516 50 30 HKEARM CCCCCCCCCCCCCCCCCCNC=C1C(=O)[N-]C(=O)NC1=O ZINC000097949435 558983664 /nfs/dbraw/zinc/98/36/64/558983664.db2.gz DKXRNWGDXZQRBO-UHFFFAOYSA-N -1 0 407.599 5.087 50 30 HKEARM CCCCCCCc1ccc(-c2cc(C(=O)[O-])c3ccc(Br)cc3n2)o1 ZINC000097960062 558993151 /nfs/dbraw/zinc/99/31/51/558993151.db2.gz MLRXGHXFGNZWGA-UHFFFAOYSA-N -1 0 416.315 6.468 50 30 HKEARM CCCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097972956 559125398 /nfs/dbraw/zinc/12/53/98/559125398.db2.gz MIZXVVYSEOWABL-UHFFFAOYSA-N -1 0 417.356 6.102 50 30 HKEARM CCCCCCCCSc1nc2ccccc2n1C(=O)c1ccccc1C(=O)[O-] ZINC000098009747 559018391 /nfs/dbraw/zinc/01/83/91/559018391.db2.gz UJQAZZUSBKIUEK-UHFFFAOYSA-N -1 0 410.539 5.876 50 30 HKEARM CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000098043410 569139005 /nfs/dbraw/zinc/13/90/05/569139005.db2.gz RYUVEEZMMFRGGS-NRFANRHFSA-N -1 0 415.684 6.570 50 30 HKEARM CCCCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)[O-] ZINC000098043411 559031461 /nfs/dbraw/zinc/03/14/61/559031461.db2.gz RYUVEEZMMFRGGS-OAQYLSRUSA-N -1 0 415.684 6.570 50 30 HKEARM COc1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1NC(=O)c1ccco1 ZINC000098086863 559065179 /nfs/dbraw/zinc/06/51/79/559065179.db2.gz UZFHFBWCIRTQKX-LSHDLFTRSA-N -1 0 405.237 5.304 50 30 HKEARM O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 ZINC000100009164 559128638 /nfs/dbraw/zinc/12/86/38/559128638.db2.gz SUFXPLAQCJQRNI-KEBDBYFISA-N -1 0 412.323 5.001 50 30 HKEARM CCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)[O-] ZINC000100022056 559128619 /nfs/dbraw/zinc/12/86/19/559128619.db2.gz DWPBEQMBEZDLDV-UHFFFAOYSA-N -1 0 402.663 8.290 50 30 HKEARM CCCCCCCCCCCCSC(=S)S[C@](C)(C#N)CCC(=O)[O-] ZINC000100032818 520013354 /nfs/dbraw/zinc/01/33/54/520013354.db2.gz RNTXYZIABJIFKQ-IBGZPJMESA-N -1 0 403.679 6.806 50 30 HKEARM CCCCCCCCCCCCSC(=S)S[C@@](C)(C#N)CCC(=O)[O-] ZINC000100032822 559128846 /nfs/dbraw/zinc/12/88/46/559128846.db2.gz RNTXYZIABJIFKQ-LJQANCHMSA-N -1 0 403.679 6.806 50 30 HKEARM CCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-] ZINC000100064735 571317823 /nfs/dbraw/zinc/31/78/23/571317823.db2.gz LTQRFSDXNWHXKQ-UHFFFAOYSA-N -1 0 405.645 5.594 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000100149425 559130744 /nfs/dbraw/zinc/13/07/44/559130744.db2.gz HFSZMTNKIYFXMH-NCELDCMTSA-N -1 0 423.929 5.271 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000100150600 559165334 /nfs/dbraw/zinc/16/53/34/559165334.db2.gz ZLMHBZQIDHQANF-YYADALCUSA-N -1 0 417.538 5.234 50 30 HKEARM CCCCCCCCCC/C(=N\[O-])C(=O)c1cc(C)ccc1OC(=O)c1ccccc1 ZINC000100166508 559131438 /nfs/dbraw/zinc/13/14/38/559131438.db2.gz LTKCXFXNMVALSY-SLEBQGDGSA-N -1 0 423.553 6.758 50 30 HKEARM CCN(CC)c1ccc(C=C2C(=O)c3ccccc3C([O-])=C2C(=O)c2ccccc2)cc1 ZINC000100188923 559173946 /nfs/dbraw/zinc/17/39/46/559173946.db2.gz TXRBOVDSSLQDHH-MOHJPFBDSA-N -1 0 423.512 5.965 50 30 HKEARM CCCCC(=O)[N-]C(Nc1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000100228505 559179670 /nfs/dbraw/zinc/17/96/70/559179670.db2.gz BXKITFZNQXPQEM-UHFFFAOYSA-N -1 0 410.280 5.245 50 30 HKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccsc3)S/C2=N\c2ccccc2)cc1 ZINC000100236554 559133064 /nfs/dbraw/zinc/13/30/64/559133064.db2.gz BPUJHKCTJPJTMI-WXUMLGSOSA-N -1 0 420.515 5.251 50 30 HKEARM CCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCCC)CC(=O)[O-] ZINC000100252921 559133413 /nfs/dbraw/zinc/13/34/13/559133413.db2.gz JXXQHXVCIPCYSW-DEOSSOPVSA-N -1 0 410.683 8.488 50 30 HKEARM CCCCCCCCCCCC(=O)[C@H](CCCCCCCCCCC)CC(=O)[O-] ZINC000100252924 559133407 /nfs/dbraw/zinc/13/34/07/559133407.db2.gz JXXQHXVCIPCYSW-XMMPIXPASA-N -1 0 410.683 8.488 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000100254881 559133402 /nfs/dbraw/zinc/13/34/02/559133402.db2.gz FCDMWLMIIPFPSQ-YSURURNPSA-N -1 0 419.230 5.305 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260824 559133485 /nfs/dbraw/zinc/13/34/85/559133485.db2.gz GXYCQEANCBYSPN-QLIPUSLZSA-N -1 0 422.437 5.018 50 30 HKEARM CCCCCCCCCCCCCCCCC(C(=O)OCC)=C([O-])c1ccccc1 ZINC000100306427 569013027 /nfs/dbraw/zinc/01/30/27/569013027.db2.gz YZNVOVMEJIKNMV-VWLOTQADSA-N -1 0 416.646 7.920 50 30 HKEARM CCCCCCCCCCCCCCCCC(C(=O)OCC)=C([O-])c1ccccc1 ZINC000100306430 569013017 /nfs/dbraw/zinc/01/30/17/569013017.db2.gz YZNVOVMEJIKNMV-RUZDIDTESA-N -1 0 416.646 7.920 50 30 HKEARM CCCCCCCCCCCCCCCCOc1ccc(C([O-])=CC(=O)OC)cc1 ZINC000100310052 520001530 /nfs/dbraw/zinc/00/15/30/520001530.db2.gz HQLVFFFDPGVGHG-UHFFFAOYSA-N -1 0 418.618 7.293 50 30 HKEARM O=c1c(N=Nc2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100391870 526947545 /nfs/dbraw/zinc/94/75/45/526947545.db2.gz ROQFRYUUMFDXAI-LKUDQCMESA-N -1 0 409.276 5.212 50 30 HKEARM O=c1c(N=Nc2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100391872 526949286 /nfs/dbraw/zinc/94/92/86/526949286.db2.gz ROQFRYUUMFDXAI-QQTULTPQSA-N -1 0 409.276 5.212 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2ccccc2c1 ZINC000100454432 559135440 /nfs/dbraw/zinc/13/54/40/559135440.db2.gz OTJPZIDQNYBBAT-KEBDBYFISA-N -1 0 405.089 5.821 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(C(F)(F)F)cc1 ZINC000100454435 559202782 /nfs/dbraw/zinc/20/27/82/559202782.db2.gz MSJGEOJNRDBOGI-IFRROFPPSA-N -1 0 423.026 5.687 50 30 HKEARM Cc1cc2nc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3[O-])oc2c(C)c1 ZINC000100502816 525665589 /nfs/dbraw/zinc/66/55/89/525665589.db2.gz GTPVNJPXUYMCLI-BHGWPJFGSA-N -1 0 421.840 6.129 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1 ZINC000100512581 520898832 /nfs/dbraw/zinc/89/88/32/520898832.db2.gz XDEFAAJGGBPBCW-YYADALCUSA-N -1 0 411.490 5.154 50 30 HKEARM Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)=N\[O-])cc1 ZINC000100528638 559219151 /nfs/dbraw/zinc/21/91/51/559219151.db2.gz BKRSKBCOLMSQMH-PNHLSOANSA-N -1 0 413.473 5.258 50 30 biogenic HKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cc(C)ccc1C ZINC000100538407 559221647 /nfs/dbraw/zinc/22/16/47/559221647.db2.gz MCNPJRXRYVFMDS-NCELDCMTSA-N -1 0 423.929 5.271 50 30 HKEARM C=CCOc1c(Cl)cc(Cc2c(C)[n-]n(-c3ccc(CC)cc3)c2=O)cc1OC ZINC000100579717 559231905 /nfs/dbraw/zinc/23/19/05/559231905.db2.gz HGJFCOZROPSTLC-LJQANCHMSA-N -1 0 412.917 5.057 50 30 HKEARM Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccccc2Cl)c1[O-] ZINC000100625083 559244908 /nfs/dbraw/zinc/24/49/08/559244908.db2.gz QUNIAGQZWWNOOV-JFLMPSFJSA-N -1 0 414.892 6.510 50 30 HKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100658365 559137503 /nfs/dbraw/zinc/13/75/03/559137503.db2.gz SZTUEQPYDTZZPN-UHFFFAOYSA-N -1 0 420.553 5.937 50 30 HKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000100658475 520052160 /nfs/dbraw/zinc/05/21/60/520052160.db2.gz GUFBZRKGDVALTO-UHFFFAOYSA-N -1 0 420.553 5.937 50 30 HKEARM C=CCn1c2ccccc2c([O-])c(C(=O)NCCCCCCCCCCCC)c1=O ZINC000100668147 559251373 /nfs/dbraw/zinc/25/13/73/559251373.db2.gz PDZRJXIJEGMGGJ-UHFFFAOYSA-N -1 0 412.574 5.544 50 30 HKEARM CCCCCCCCCCCC[N-]C(=S)SCC(=O)N(CCC#N)CCC#N ZINC000100684578 569013032 /nfs/dbraw/zinc/01/30/32/569013032.db2.gz SFQMFWURNXPDIL-UHFFFAOYSA-N -1 0 424.680 5.171 50 30 HKEARM COc1ccc(N=C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2ccccc2)c(OC)c1 ZINC000100699716 559257330 /nfs/dbraw/zinc/25/73/30/559257330.db2.gz FFLFJCZBPVXJOS-SHHOIMCASA-N -1 0 413.477 5.073 50 30 HKEARM CCCCCCCCCCCCNC(=O)c1c([O-])c2ccccc2n(CC)c1=O ZINC000100700539 559138070 /nfs/dbraw/zinc/13/80/70/559138070.db2.gz KYKVKDABDIRTAD-UHFFFAOYSA-N -1 0 400.563 5.378 50 30 HKEARM CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000100731689 559260264 /nfs/dbraw/zinc/26/02/64/559260264.db2.gz ULJTVQCYHXUMSJ-UHFFFAOYSA-N -1 0 410.489 5.459 50 30 HKEARM CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1NC(C)=O ZINC000100815562 569012991 /nfs/dbraw/zinc/01/29/91/569012991.db2.gz LTRIPDLMQPZNTO-UHFFFAOYSA-N -1 0 419.606 7.203 50 30 HKEARM CCCCCCCCCCCCCCCCNC(=S)Nc1ccc(C(=O)[O-])cc1 ZINC000100815665 571317824 /nfs/dbraw/zinc/31/78/24/571317824.db2.gz PKIKRSDMDIPOMT-UHFFFAOYSA-N -1 0 420.663 7.153 50 30 HKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1 ZINC000100830509 560759456 /nfs/dbraw/zinc/75/94/56/560759456.db2.gz XLWWMFCKVCPXOV-LSVCFVEQSA-N -1 0 421.584 5.100 50 30 HKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1 ZINC000100830510 560759457 /nfs/dbraw/zinc/75/94/57/560759457.db2.gz XLWWMFCKVCPXOV-SULWINFOSA-N -1 0 421.584 5.100 50 30 HKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000100832346 560759641 /nfs/dbraw/zinc/75/96/41/560759641.db2.gz KWWIYZLCDIBDQN-SDXDJHTJSA-N -1 0 421.584 5.102 50 30 HKEARM CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)[O-])cc1 ZINC000100853165 569013058 /nfs/dbraw/zinc/01/30/58/569013058.db2.gz UPKCLQAOCDAFEU-UHFFFAOYSA-N -1 0 414.677 7.507 50 30 HKEARM CCCCCCCCCCCCCCCCSc1ccccc1NC(N)=S ZINC000100853187 569013055 /nfs/dbraw/zinc/01/30/55/569013055.db2.gz MSVNRONZSZGDLW-UHFFFAOYSA-N -1 0 408.721 7.916 50 30 HKEARM CCOC(=O)c1c(/N=C/c2ccc(N(CC)CC)cc2O)sc2c1CCCC2 ZINC000100854037 560760225 /nfs/dbraw/zinc/76/02/25/560760225.db2.gz ZEAQLWGVRUHOCY-OEAKJJBVSA-N -1 0 400.544 5.106 50 30 HKEARM CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1NC=O ZINC000100854430 559141310 /nfs/dbraw/zinc/14/13/10/559141310.db2.gz HCSYFQFDGZHNOR-XMMPIXPASA-N -1 0 413.606 5.985 50 30 HKEARM CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1NC=O ZINC000100854434 559141404 /nfs/dbraw/zinc/14/14/04/559141404.db2.gz HCSYFQFDGZHNOR-DEOSSOPVSA-N -1 0 413.606 5.985 50 30 HKEARM CCCCCCCCCCCCCCCC(=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100854437 569013107 /nfs/dbraw/zinc/01/31/07/569013107.db2.gz BPBARANNQPPDJM-VWLOTQADSA-N -1 0 412.618 7.076 50 30 HKEARM CCCCCCCCCCCCCCCC(=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100854441 569013131 /nfs/dbraw/zinc/01/31/31/569013131.db2.gz BPBARANNQPPDJM-RUZDIDTESA-N -1 0 412.618 7.076 50 30 HKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000100856047 559141427 /nfs/dbraw/zinc/14/14/27/559141427.db2.gz KWWIYZLCDIBDQN-OBGWFSINSA-N -1 0 421.584 5.102 50 30 HKEARM CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000100858214 519998861 /nfs/dbraw/zinc/99/88/61/519998861.db2.gz KQMGKRGQDWAMHL-UHFFFAOYSA-N -1 0 420.594 7.211 50 30 HKEARM CCCCCCCCCCCCCCCCO[S@@](=O)c1ccccc1C(=O)[O-] ZINC000100858216 520002269 /nfs/dbraw/zinc/00/22/69/520002269.db2.gz KOKVYHKMOLBFLH-NDEPHWFRSA-N -1 0 410.620 6.905 50 30 HKEARM CCCCCCCCCCCCCCCCO[S@](=O)c1ccccc1C(=O)[O-] ZINC000100858218 559141389 /nfs/dbraw/zinc/14/13/89/559141389.db2.gz KOKVYHKMOLBFLH-MUUNZHRXSA-N -1 0 410.620 6.905 50 30 HKEARM CCCCCCCCC/C=C/C[C@@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000100944201 519975422 /nfs/dbraw/zinc/97/54/22/519975422.db2.gz YIKXAXNDRMHXGG-GNNUASRNSA-N -1 0 401.591 6.926 50 30 HKEARM CCCCCCCCC/C=C/C[C@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000100944202 560763529 /nfs/dbraw/zinc/76/35/29/560763529.db2.gz YIKXAXNDRMHXGG-CHHLAKQQSA-N -1 0 401.591 6.926 50 30 HKEARM CCCCCCCCCCCCCCCOc1ccc(C([O-])=CC(=O)OCC)cc1 ZINC000100969956 569013146 /nfs/dbraw/zinc/01/31/46/569013146.db2.gz LWQBJSMDQRLXNC-UHFFFAOYSA-N -1 0 418.618 7.293 50 30 HKEARM CCCCCCCCCCCCCCCCOc1ccccc1C([O-])=CC(=O)OC ZINC000100990428 569013150 /nfs/dbraw/zinc/01/31/50/569013150.db2.gz IPJRKWPQYPZWAJ-UHFFFAOYSA-N -1 0 418.618 7.293 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1nc2c(s1)CCCC2 ZINC000101017576 559142721 /nfs/dbraw/zinc/14/27/21/559142721.db2.gz KAMPJJBCFMYXJZ-REZTVBANSA-N -1 0 416.138 5.003 50 30 HKEARM CCCCCCCCCCCCN(CCCCS(=O)(=O)[O-])c1cccc(C)c1 ZINC000101017746 571317828 /nfs/dbraw/zinc/31/78/28/571317828.db2.gz FCCDWPWWGHJRDM-UHFFFAOYSA-N -1 0 411.652 6.390 50 30 HKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1 ZINC000101124542 520042940 /nfs/dbraw/zinc/04/29/40/520042940.db2.gz XLWWMFCKVCPXOV-LWFDYCOSSA-N -1 0 421.584 5.100 50 30 HKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1 ZINC000101124547 559143436 /nfs/dbraw/zinc/14/34/36/559143436.db2.gz XLWWMFCKVCPXOV-JZBMNUFDSA-N -1 0 421.584 5.100 50 30 HKEARM CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000101134141 569013174 /nfs/dbraw/zinc/01/31/74/569013174.db2.gz PNAMHPVRRQGRIK-RPWUZVMVSA-N -1 0 423.682 7.255 50 30 HKEARM CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000101134143 569013153 /nfs/dbraw/zinc/01/31/53/569013153.db2.gz PNAMHPVRRQGRIK-ZEQRLZLVSA-N -1 0 423.682 7.255 50 30 HKEARM CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000101134146 569013177 /nfs/dbraw/zinc/01/31/77/569013177.db2.gz PNAMHPVRRQGRIK-DNQXCXABSA-N -1 0 423.682 7.255 50 30 HKEARM CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000101134152 569013173 /nfs/dbraw/zinc/01/31/73/569013173.db2.gz PNAMHPVRRQGRIK-BJKOFHAPSA-N -1 0 423.682 7.255 50 30 HKEARM CCCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1OCCCCCCCC ZINC000101278257 560790361 /nfs/dbraw/zinc/79/03/61/560790361.db2.gz AOJALARRAVAKIL-FBMGVBCBSA-N -1 0 404.591 7.263 50 30 HKEARM CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N/c1ccccc1 ZINC000101375523 560793697 /nfs/dbraw/zinc/79/36/97/560793697.db2.gz JQYWSEPBZLNHDL-TWGQILOBSA-N -1 0 418.474 5.269 50 30 HKEARM O=c1c(N=Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101455944 560795341 /nfs/dbraw/zinc/79/53/41/560795341.db2.gz ZXFGBLNOMWEXGD-LKUDQCMESA-N -1 0 409.276 5.212 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc2ccccc21 ZINC000101470090 559147074 /nfs/dbraw/zinc/14/70/74/559147074.db2.gz MKBCWUQQTRBHST-YYADALCUSA-N -1 0 411.490 5.154 50 30 HKEARM O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101500338 560796449 /nfs/dbraw/zinc/79/64/49/560796449.db2.gz ZOHSMPVHMJHEDJ-LKUDQCMESA-N -1 0 409.276 5.212 50 30 HKEARM CC(C)c1cccc(C(C)C)c1NC(=O)Cn1[n-]c(C(C)(C)C)c(CCC#N)c1=O ZINC000101609500 560797415 /nfs/dbraw/zinc/79/74/15/560797415.db2.gz QDKGVATZDUHSAN-UHFFFAOYSA-N -1 0 410.562 5.228 50 30 HKEARM CCCCCCCCCCCCCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000101755827 560800230 /nfs/dbraw/zinc/80/02/30/560800230.db2.gz OHXXGOCLIFMOQM-HKOYGPOVSA-N -1 0 410.986 7.464 50 30 HKEARM O=C1c2c(ccc3ccccc23)SC1=NN=c1[nH]c2c(ccc3ccccc23)s1 ZINC000102131488 560808042 /nfs/dbraw/zinc/80/80/42/560808042.db2.gz UGEDCPXMLKAEOG-YYDJUVGSSA-N -1 0 411.511 6.317 50 30 HKEARM CCCCCCCCCCCCCCCCc1ccc(/C(CCC(=O)[O-])=N/N)cc1 ZINC000102313352 571317908 /nfs/dbraw/zinc/31/79/08/571317908.db2.gz ZPTDSMQWUNLDEA-AZPGRJICSA-N -1 0 416.650 7.238 50 30 HKEARM O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1)c1cc2ccccc2o1 ZINC000102417212 559150255 /nfs/dbraw/zinc/15/02/55/559150255.db2.gz PZZGNVVNXAKKMK-YDZHTSKRSA-N -1 0 401.378 5.050 50 30 HKEARM O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1)c1cc2ccccc2o1 ZINC000102417283 559150237 /nfs/dbraw/zinc/15/02/37/559150237.db2.gz OMCJQNXLXAVUKA-YDZHTSKRSA-N -1 0 401.378 5.050 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3nc(-c4ccc(C)cc4)oc3c2)c1[O-] ZINC000102417462 559150352 /nfs/dbraw/zinc/15/03/52/559150352.db2.gz QFVWFSHTIUEMRY-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3nc(-c4cccc(C)c4)oc3c2)c1[O-] ZINC000102417497 559150348 /nfs/dbraw/zinc/15/03/48/559150348.db2.gz QXKIZSZXFKKBQL-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3nc(-c4ccccc4C)oc3c2)c1[O-] ZINC000102417530 559150390 /nfs/dbraw/zinc/15/03/90/559150390.db2.gz XDPALDULJAQMEA-FSJBWODESA-N -1 0 403.394 5.176 50 30 HKEARM COc1cc(Br)ccc1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000102423462 522030414 /nfs/dbraw/zinc/03/04/14/522030414.db2.gz ZLPNGONMNQOIGP-CNHKJKLMSA-N -1 0 419.500 5.330 50 30 HKEARM CCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c([O-])c2ccccc21 ZINC000102498121 560812525 /nfs/dbraw/zinc/81/25/25/560812525.db2.gz KSBISEAEMAXWRI-UHFFFAOYSA-N -1 0 410.489 5.459 50 30 HKEARM Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000102501814 560812673 /nfs/dbraw/zinc/81/26/73/560812673.db2.gz WCIGGWDFDRUAQL-YDJIHCHBSA-N -1 0 418.518 5.003 50 30 HKEARM Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000102501820 560812636 /nfs/dbraw/zinc/81/26/36/560812636.db2.gz WCIGGWDFDRUAQL-NHFXJNLRSA-N -1 0 418.518 5.003 50 30 HKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000102509263 560814833 /nfs/dbraw/zinc/81/48/33/560814833.db2.gz REYFTAGFZMGLNW-UHFFFAOYSA-N -1 0 406.526 5.547 50 30 HKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000102537660 560813886 /nfs/dbraw/zinc/81/38/86/560813886.db2.gz HLYOVUWSCPZLHP-UHFFFAOYSA-N -1 0 420.553 5.937 50 30 HKEARM CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000102544348 560814587 /nfs/dbraw/zinc/81/45/87/560814587.db2.gz KOEITPZMHZSCAG-FBCYGCLPSA-N -1 0 416.724 5.414 50 30 HKEARM O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102576336 560816754 /nfs/dbraw/zinc/81/67/54/560816754.db2.gz QKWZAMFBWULNNQ-NHFXJNLRSA-N -1 0 407.828 5.105 50 30 HKEARM O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102576343 560816708 /nfs/dbraw/zinc/81/67/08/560816708.db2.gz QKWZAMFBWULNNQ-YDJIHCHBSA-N -1 0 407.828 5.105 50 30 HKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1Cl ZINC000102607441 560817898 /nfs/dbraw/zinc/81/78/98/560817898.db2.gz OJNYSAUZUWENQY-JBCNATCCSA-N -1 0 421.855 5.414 50 30 HKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102607444 560817892 /nfs/dbraw/zinc/81/78/92/560817892.db2.gz OJNYSAUZUWENQY-MRJHHRETSA-N -1 0 421.855 5.414 50 30 HKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)[C@H](C(=O)[O-])C1 ZINC000102635301 560818709 /nfs/dbraw/zinc/81/87/09/560818709.db2.gz NUZJEQWIZIHZSO-BHYGNILZSA-N -1 0 414.571 5.156 50 30 HKEARM CCCCCCCCCCCCNC(=O)c1c([O-])c2ccccc2n(CC)c1=O ZINC000102646301 560819776 /nfs/dbraw/zinc/81/97/76/560819776.db2.gz RPOZDAMYJZPIEB-UHFFFAOYSA-N -1 0 400.563 5.378 50 30 HKEARM Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102698162 560820047 /nfs/dbraw/zinc/82/00/47/560820047.db2.gz WJESYPLEADTYDG-MOBKVPTQSA-N -1 0 416.477 5.041 50 30 HKEARM Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000102698167 560820076 /nfs/dbraw/zinc/82/00/76/560820076.db2.gz WJESYPLEADTYDG-HOGKFDNTSA-N -1 0 416.477 5.041 50 30 HKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000102802222 560828776 /nfs/dbraw/zinc/82/87/76/560828776.db2.gz ZXFWDYGEKMRZSZ-JBCNATCCSA-N -1 0 403.865 5.275 50 30 HKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102802226 560828753 /nfs/dbraw/zinc/82/87/53/560828753.db2.gz ZXFWDYGEKMRZSZ-MRJHHRETSA-N -1 0 403.865 5.275 50 30 HKEARM CCCCCCCNc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000102817331 560829450 /nfs/dbraw/zinc/82/94/50/560829450.db2.gz GBKYQPSEGWLNBH-UHFFFAOYSA-N -1 0 412.559 5.121 50 30 HKEARM CCCCCCCCn1c(=O)c(C(=O)Nc2ccc(F)cc2)c([O-])c2ccccc21 ZINC000102860477 560831648 /nfs/dbraw/zinc/83/16/48/560831648.db2.gz GXGMPQLTZQGTMQ-UHFFFAOYSA-N -1 0 410.489 5.459 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2ccc(F)cc2)c([O-])c2ccccc21 ZINC000102875537 560830515 /nfs/dbraw/zinc/83/05/15/560830515.db2.gz FDCHVYXPSHPEHX-UHFFFAOYSA-N -1 0 424.516 5.849 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000102877025 560833318 /nfs/dbraw/zinc/83/33/18/560833318.db2.gz RPGLDAOOEGSHOA-UHFFFAOYSA-N -1 0 424.516 5.849 50 30 HKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000102878772 560833535 /nfs/dbraw/zinc/83/35/35/560833535.db2.gz VSQRIUSJOXNQLX-UHFFFAOYSA-N -1 0 406.526 5.547 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c([O-])c2ccccc21 ZINC000102931135 560835440 /nfs/dbraw/zinc/83/54/40/560835440.db2.gz INNGFEQZKOCTIZ-UHFFFAOYSA-N -1 0 424.516 5.849 50 30 HKEARM [O-]c1cc(/N=C/c2cccc(-c3ccccc3)c2O)ccc1-c1nc2ccccc2s1 ZINC000103760692 559156933 /nfs/dbraw/zinc/15/69/33/559156933.db2.gz XVGFCRIBFHWZKU-JVWAILMASA-N -1 0 422.509 6.792 50 30 HKEARM CCCCCCCCCCCCCCCCCC/N=C\c1cccc([N+](=O)[O-])c1[O-] ZINC000103946174 560845178 /nfs/dbraw/zinc/84/51/78/560845178.db2.gz WUSXLUVIUIVRJX-ROMGYVFFSA-N -1 0 418.622 7.981 50 30 HKEARM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000104140402 560848528 /nfs/dbraw/zinc/84/85/28/560848528.db2.gz PPHZYYVLORFXLB-KOEQRZSOSA-N -1 0 412.449 5.602 50 30 HKEARM O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000104145787 560848758 /nfs/dbraw/zinc/84/87/58/560848758.db2.gz MYWSNPIICNACRE-HOGKFDNTSA-N -1 0 417.892 5.004 50 30 HKEARM O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000104145792 560848792 /nfs/dbraw/zinc/84/87/92/560848792.db2.gz MYWSNPIICNACRE-MOBKVPTQSA-N -1 0 417.892 5.004 50 30 HKEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@H]3CC=CC[C@]23C)[C@H]1/C=C1/Nc2ccccc2C1=O ZINC000105391870 525232060 /nfs/dbraw/zinc/23/20/60/525232060.db2.gz VJUBSLKIYODGNM-PKAFTQMVSA-N -1 0 405.538 5.678 50 30 HKEARM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000108527091 568419011 /nfs/dbraw/zinc/41/90/11/568419011.db2.gz ODWHETBLRDAKDF-WYMPLXKRSA-N -1 0 416.428 5.243 50 30 HKEARM C=CCc1cccc([C@H]2CC(c3c([O-])oc(C)cc3=O)=Nc3ccccc3S2)c1O ZINC000138449771 569108276 /nfs/dbraw/zinc/10/82/76/569108276.db2.gz MLAKCTSXSCGKRN-OAQYLSRUSA-N -1 0 419.502 5.446 50 30 HKEARM C/C=C1/C(=O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000139235351 569363600 /nfs/dbraw/zinc/36/36/00/569363600.db2.gz RDCBMNFSJFALPG-VRYJCBLKSA-N -1 0 416.602 5.242 50 30 HKEARM C=CCCC(CCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000169748464 569039176 /nfs/dbraw/zinc/03/91/76/569039176.db2.gz XRCPVOHYIPMKFI-UHFFFAOYSA-N -1 0 405.494 5.281 50 30 HKEARM C=CCc1cccc([C@@H]2CC(c3c([O-])oc(C)cc3=O)=Nc3ccccc3S2)c1O ZINC000198855235 569318912 /nfs/dbraw/zinc/31/89/12/569318912.db2.gz MLAKCTSXSCGKRN-NRFANRHFSA-N -1 0 419.502 5.446 50 30 HKEARM CCCCCCCCCn1c(=O)c(C(=O)Nc2nccs2)c([O-])c2ccccc21 ZINC000199188675 569319162 /nfs/dbraw/zinc/31/91/62/569319162.db2.gz HTWLJFSZFIUXFA-UHFFFAOYSA-N -1 0 413.543 5.167 50 30 HKEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@@H]3CC=CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O ZINC000215738737 568461680 /nfs/dbraw/zinc/46/16/80/568461680.db2.gz VJUBSLKIYODGNM-AVSFZHNNSA-N -1 0 405.538 5.678 50 30 HKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1[O-] ZINC000223246661 568542485 /nfs/dbraw/zinc/54/24/85/568542485.db2.gz FGSRVCHZKUZPDW-AFUMVMLFSA-N -1 0 406.482 5.527 50 30 HKEARM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000225387220 568633258 /nfs/dbraw/zinc/63/32/58/568633258.db2.gz YBTAYHWHYPJDJL-ODJLBJFPSA-N -1 0 423.321 5.332 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000225387553 568633264 /nfs/dbraw/zinc/63/32/64/568633264.db2.gz AOQKFPNHBHZHGS-LGJNPRDNSA-N -1 0 400.349 6.917 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@]3(C)C=CC(=O)CC3)CC[C@]21C ZINC000230154476 568852957 /nfs/dbraw/zinc/85/29/57/568852957.db2.gz YLFAUVCVKUBIFC-XWVOCMRLSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@@]3(C)CCC=CC3=O)CC[C@]21C ZINC000230184121 519648577 /nfs/dbraw/zinc/64/85/77/519648577.db2.gz PPBLYMALQBCVFW-GQBFNSEDSA-N -1 0 402.619 6.518 50 30 HKEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@@H]3CC=CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O ZINC000252428235 569371965 /nfs/dbraw/zinc/37/19/65/569371965.db2.gz VJUBSLKIYODGNM-RTLAYDBGSA-N -1 0 405.538 5.678 50 30 HKEARM Oc1ccc2ccccc2c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000252429341 569285392 /nfs/dbraw/zinc/28/53/92/569285392.db2.gz FIFCMKLROGAORN-UHFFFAOYSA-N -1 0 415.305 5.282 50 30 HKEARM Cc1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1I ZINC000252460335 569286631 /nfs/dbraw/zinc/28/66/31/569286631.db2.gz DPPNONANRLGISL-UHFFFAOYSA-N -1 0 406.050 5.363 50 30 HKEARM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000252461992 569286774 /nfs/dbraw/zinc/28/67/74/569286774.db2.gz OZFFVCRPSIYPSC-UHFFFAOYSA-N -1 0 423.501 5.029 50 30 HKEARM Oc1ccccc1C=Nc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000252462488 569286964 /nfs/dbraw/zinc/28/69/64/569286964.db2.gz SQJDKYRAPCNDFI-UHFFFAOYSA-N -1 0 415.496 6.663 50 30 HKEARM [O-]c1c(Cl)cc(Cl)cc1C=Nc1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000252462607 569287006 /nfs/dbraw/zinc/28/70/06/569287006.db2.gz UTLWRMKKFFXXCR-UHFFFAOYSA-N -1 0 417.258 6.459 50 30 HKEARM O=c1c(N=Nc2c(Cl)cccc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252463199 569286980 /nfs/dbraw/zinc/28/69/80/569286980.db2.gz ZOHSMPVHMJHEDJ-UHFFFAOYSA-N -1 0 409.276 5.212 50 30 HKEARM N#Cc1c2c(sc1N=Cc1ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o1)CCCC2 ZINC000252590668 569295010 /nfs/dbraw/zinc/29/50/10/569295010.db2.gz AUGQFXUYWRUOEB-UHFFFAOYSA-N -1 0 410.882 5.861 50 30 HKEARM O=[N+]([O-])c1cc2c(cc1C=Nc1ccc([O-])c(-c3nc4ccccc4s3)c1)OCO2 ZINC000252591883 569295640 /nfs/dbraw/zinc/29/56/40/569295640.db2.gz BCSOZKAPLOVBAT-UHFFFAOYSA-N -1 0 419.418 5.056 50 30 HKEARM Cc1ccc(C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)=N[O-])cc1 ZINC000252593532 569296229 /nfs/dbraw/zinc/29/62/29/569296229.db2.gz BKRSKBCOLMSQMH-UHFFFAOYSA-N -1 0 413.473 5.258 50 30 HKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C\c3ccsc3)SC2=Nc2ccccc2)cc1 ZINC000252594135 569296163 /nfs/dbraw/zinc/29/61/63/569296163.db2.gz BPUJHKCTJPJTMI-PTOVGEMASA-N -1 0 420.515 5.251 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3oc(-c4ccccc4)nc3c2)c1[O-] ZINC000252595057 569296453 /nfs/dbraw/zinc/29/64/53/569296453.db2.gz BYCRXZDLYQCUQV-UHFFFAOYSA-N 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[O-]c1c(I)cc(Cl)cc1C=Nc1ccc2ccccc2c1 ZINC000252621977 569307816 /nfs/dbraw/zinc/30/78/16/569307816.db2.gz NLMRLWJSBBJMSQ-UHFFFAOYSA-N -1 0 407.638 5.554 50 30 HKEARM Cc1cc2nc(-c3cc(N=Cc4c(C)c(Cl)c(C)cc4O)ccc3[O-])oc2c(C)c1 ZINC000252623403 569308335 /nfs/dbraw/zinc/30/83/35/569308335.db2.gz OQJKHIUNAUZQLU-UHFFFAOYSA-N -1 0 420.896 6.544 50 30 HKEARM Cc1ccc(N=Cc2cc(Br)cc(Br)c2[O-])cc1N(C)C ZINC000252624162 569309556 /nfs/dbraw/zinc/30/95/56/569309556.db2.gz PHVSGIVQLBCKQW-UHFFFAOYSA-N -1 0 412.125 5.042 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@@]3(C)CCC=CC3=O)CC[C@@]21C ZINC000252624501 569309749 /nfs/dbraw/zinc/30/97/49/569309749.db2.gz PPBLYMALQBCVFW-IQXDOFMRSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@]3(C)CCC=CC3=O)CC[C@@]21C ZINC000252624502 569309739 /nfs/dbraw/zinc/30/97/39/569309739.db2.gz PPBLYMALQBCVFW-MHQIXBIOSA-N -1 0 402.619 6.518 50 30 HKEARM 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/nfs/dbraw/zinc/31/15/73/569311573.db2.gz UUXWYRUJVKNVCV-UHFFFAOYSA-N -1 0 417.421 5.566 50 30 HKEARM [O-]c1c2ccccc2sc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000252630847 569312467 /nfs/dbraw/zinc/31/24/67/569312467.db2.gz VEUIHZHKOASJKP-UHFFFAOYSA-N -1 0 422.513 6.177 50 30 HKEARM COc1cc([N+](=O)[O-])cc(C=Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)c1[O-] ZINC000252631016 569312675 /nfs/dbraw/zinc/31/26/75/569312675.db2.gz VGTYGBAEOCBFEM-UHFFFAOYSA-N -1 0 403.394 5.176 50 30 HKEARM O=C([O-])c1ccc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 ZINC000252632075 569313602 /nfs/dbraw/zinc/31/36/02/569313602.db2.gz VPTHCXJRSMEIHA-UHFFFAOYSA-N -1 0 410.539 5.138 50 30 HKEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)c1[O-] ZINC000252632221 569313599 /nfs/dbraw/zinc/31/35/99/569313599.db2.gz VQYLOJFCMHFVPO-UHFFFAOYSA-N -1 0 417.421 5.566 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252633826 569372705 /nfs/dbraw/zinc/37/27/05/569372705.db2.gz WGZOVOKXNKSZTR-PNVGRYOSSA-N -1 0 422.437 5.018 50 30 HKEARM CN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252633829 569315502 /nfs/dbraw/zinc/31/55/02/569315502.db2.gz WGZOVOKXNKSZTR-VLTWACRQSA-N -1 0 422.437 5.018 50 30 HKEARM Cc1ccc2nc(-c3cc(N=Cc4cc(C)cc([N+](=O)[O-])c4[O-])ccc3Cl)oc2c1 ZINC000252635024 569317003 /nfs/dbraw/zinc/31/70/03/569317003.db2.gz WTJIVKAIJDZMCS-UHFFFAOYSA-N -1 0 421.840 6.129 50 30 HKEARM COc1ccc(-c2nc3ccccc3o2)cc1N=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000252635244 569317121 /nfs/dbraw/zinc/31/71/21/569317121.db2.gz WVZHWZVTTWQDOC-UHFFFAOYSA-N -1 0 413.260 6.266 50 30 HKEARM COc1cc(C)c(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C(C)C ZINC000252635269 569317149 /nfs/dbraw/zinc/31/71/49/569317149.db2.gz WWDLRUCZNAAYJK-HTHTTXKWSA-N -1 0 424.522 5.059 50 30 HKEARM COc1cc(C)c(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C(C)C ZINC000252635272 569317152 /nfs/dbraw/zinc/31/71/52/569317152.db2.gz WWDLRUCZNAAYJK-KRCJOYDVSA-N -1 0 424.522 5.059 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1C=Nc1cccc2cccnc21 ZINC000252635667 569317128 /nfs/dbraw/zinc/31/71/28/569317128.db2.gz WZFOIKIBSVAPCB-UHFFFAOYSA-N -1 0 406.077 5.216 50 30 HKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1 ZINC000252635963 569317293 /nfs/dbraw/zinc/31/72/93/569317293.db2.gz XDEFAAJGGBPBCW-UHFFFAOYSA-N -1 0 411.490 5.154 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1C=Nc1ccc2ncccc2c1 ZINC000252636705 569317362 /nfs/dbraw/zinc/31/73/62/569317362.db2.gz XLDGHWIBOVCLJB-UHFFFAOYSA-N -1 0 406.077 5.216 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@@]3(C)C=CC(=O)CC3)CC[C@]21C ZINC000252639521 519648388 /nfs/dbraw/zinc/64/83/88/519648388.db2.gz YLFAUVCVKUBIFC-AGQBTNSPSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@@]3(C)C=CC(=O)CC3)CC[C@@]21C ZINC000252639522 519648541 /nfs/dbraw/zinc/64/85/41/519648541.db2.gz YLFAUVCVKUBIFC-DGVWCUCDSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@H]([C@]3(C)C=CC(=O)CC3)CC[C@@]21C ZINC000252639523 569372751 /nfs/dbraw/zinc/37/27/51/569372751.db2.gz YLFAUVCVKUBIFC-QXYMXEMSSA-N -1 0 402.619 6.518 50 30 HKEARM Cc1cccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000252640667 569317753 /nfs/dbraw/zinc/31/77/53/569317753.db2.gz YWGFKQFHFCUKHY-UHFFFAOYSA-N -1 0 418.365 5.076 50 30 HKEARM [O-]c1c(Br)cc(Br)cc1C=Nc1cccc2ncccc12 ZINC000252641057 569318641 /nfs/dbraw/zinc/31/86/41/569318641.db2.gz YYVFNCNQIMUTPA-UHFFFAOYSA-N -1 0 406.077 5.216 50 30 HKEARM Oc1ccc(N=C/C=C/c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1 ZINC000252642536 569318787 /nfs/dbraw/zinc/31/87/87/569318787.db2.gz ZNBUUOWBPBUOOA-BLHKWVJFSA-N -1 0 409.272 6.923 50 30 HKEARM Oc1ccc(N=C/C=C\c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1 ZINC000252642537 569318811 /nfs/dbraw/zinc/31/88/11/569318811.db2.gz ZNBUUOWBPBUOOA-OHKTVLNTSA-N -1 0 409.272 6.923 50 30 HKEARM CCOC(=O)c1c(-c2cccs2)csc1N=Cc1c(O)ccc2ccccc21 ZINC000252642705 569318819 /nfs/dbraw/zinc/31/88/19/569318819.db2.gz ZOMIMUZDMGRQBH-UHFFFAOYSA-N -1 0 407.516 6.263 50 30 HKEARM CN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252643423 569318902 /nfs/dbraw/zinc/31/89/02/569318902.db2.gz ZUKPTIXROMTLIL-PNVGRYOSSA-N -1 0 422.437 5.018 50 30 HKEARM CN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252643426 569318948 /nfs/dbraw/zinc/31/89/48/569318948.db2.gz ZUKPTIXROMTLIL-VLTWACRQSA-N -1 0 422.437 5.018 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@H]([C@@]3(C)CCC=CC3=O)CC[C@@]21C ZINC000253388600 569372923 /nfs/dbraw/zinc/37/29/23/569372923.db2.gz PPBLYMALQBCVFW-BZWFPGKASA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)[O-])[C@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C ZINC000253388601 519648484 /nfs/dbraw/zinc/64/84/84/519648484.db2.gz PPBLYMALQBCVFW-RRFAEYOSSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@H]([C@]3(C)C=CC(=O)CC3)CC[C@@]21C ZINC000253388602 569372927 /nfs/dbraw/zinc/37/29/27/569372927.db2.gz YLFAUVCVKUBIFC-SCSJHXKXSA-N -1 0 402.619 6.518 50 30 HKEARM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)[O-])[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@@]21C ZINC000253388603 569372925 /nfs/dbraw/zinc/37/29/25/569372925.db2.gz YLFAUVCVKUBIFC-YYMCVCPVSA-N -1 0 402.619 6.518 50 30 HKEARM CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c([O-])cc(C)oc2=O)cc1 ZINC000253398352 520045700 /nfs/dbraw/zinc/04/57/00/520045700.db2.gz CBPNJWISNQDIKU-FQEVSTJZSA-N -1 0 416.514 5.088 50 30 biogenic HKEARM CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c([O-])cc(C)oc2=O)cc1 ZINC000253398355 569365457 /nfs/dbraw/zinc/36/54/57/569365457.db2.gz CBPNJWISNQDIKU-HXUWFJFHSA-N -1 0 416.514 5.088 50 30 biogenic HKEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=Cc2cccc3ccccc23)cc1 ZINC000254443704 569374755 /nfs/dbraw/zinc/37/47/55/569374755.db2.gz ARCXFJATZIPTEF-UHFFFAOYSA-N -1 0 400.503 5.700 50 30 HKEARM S=c1[n-]nc(-c2ccc(Cl)cc2)n1N=Cc1c2ccccc2cc2ccccc21 ZINC000254558481 569374920 /nfs/dbraw/zinc/37/49/20/569374920.db2.gz JVMRZQLFQQKKKW-UHFFFAOYSA-N -1 0 414.921 6.450 50 30 HKEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(OCCCCCC)cc2)c1=O ZINC000299738241 568781316 /nfs/dbraw/zinc/78/13/16/568781316.db2.gz MBLGCLIGMGCMNX-UHFFFAOYSA-N -1 0 420.509 5.105 50 30 HKEARM N#Cc1nc(-c2cccc3ccccc32)oc1NCCCCCCCCCCC(=O)[O-] ZINC000334162469 568763860 /nfs/dbraw/zinc/76/38/60/568763860.db2.gz OCZXCOFCPKBWAJ-UHFFFAOYSA-N -1 0 419.525 6.374 50 30 HKEARM CCCCCCCCCCCCCCCCCC[C@@H]1N=C(CC(=O)[O-])N(CC)[C@H]1O ZINC000526054726 559222623 /nfs/dbraw/zinc/22/26/23/559222623.db2.gz JMHNSQADFAHCJD-DHLKQENFSA-N -1 0 424.670 6.534 50 30 HKEARM CCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)[O-])N(CC)[C@@H]1O ZINC000526054727 559222658 /nfs/dbraw/zinc/22/26/58/559222658.db2.gz JMHNSQADFAHCJD-RCZVLFRGSA-N -1 0 424.670 6.534 50 30 HKEARM CCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)[O-])N(CC)[C@H]1O ZINC000526054728 559222680 /nfs/dbraw/zinc/22/26/80/559222680.db2.gz JMHNSQADFAHCJD-RDGATRHJSA-N -1 0 424.670 6.534 50 30 HKEARM CCCCCCCCCCCCCCCCCC[C@@H]1N=C(CC(=O)[O-])N(CC)[C@@H]1O ZINC000526054729 559222648 /nfs/dbraw/zinc/22/26/48/559222648.db2.gz JMHNSQADFAHCJD-WIOPSUGQSA-N -1 0 424.670 6.534 50 30 HKEARM